Basic information
- CAS
10442-03-2- Standard SMILES
C#CCN1CCS(=O)(=O)CC1- InChIKey
CZBZIZOYSYHBNM-UHFFFAOYSA-N- Molecular formula
- C7H11NO2S
- Average molar mass
- 173.24 g/mol
- Monoisotopic mass
- 173.05104959
Names & identifiers
- Preferred name
- 4-(Prop-2-yn-1-yl)-1lambda~6~,4-thiazinane-1,1-dione
- IUPAC
- 4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide
- English name
- 4-Propargylthiomorpholine 1,1-dioxide
- Molecular formula
- C7H11NO2S
- Molecular weight
- 173.23
Names & synonyms
10442-03-2DTXSID703804424-(Prop-2-yn-1-yl)-1lambda~6~,4-thiazinane-1,1-dioneRefChem:289361DTXCID603314684-Propargylthiomorpholine 1,1-Dioxide4-(Prop-2-yn-1-yl)thiomorpholine 1,1-dioxide4-prop-2-ynyl-1,4-thiazinane 1,1-dioxideMFCD000851574-prop-2-ynyl-thiomorpholine 1,1-dioxidethiomorpholine, 4-(2-propyn-1-yl)-, 1,1-dioxide4-propargylthiomorpholine-1,1-dioxide
Show more names
4-Proparg4-PropargyLine 1,1-DioxideCHEMPACIFIC 361844-Propargylthiomorpholine1,1-Dioxide>4-prop-2-ynyl-1,4-thiazinane 1,1-dioxide4-(PROP-2YNL)THIO MORPHOLINE 1,1-DIOXIDE
PS-43284-propargyl-thiomorpholine-1,1-dioxide4-PROPARGYLTHIOMORPHOLINE1,1-DIOXIDEP1469A1EE3Z8049456604-(prop-2-yn-1-yl)-1lambda6-thiomorpholine-1,1-dione4-(2-Propynyl)thiomorpholine 1,1-Dioxide
Database identifiers
- CAS
10442-03-2
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 253
Physicochemical properties
- Melting point
- 114 °C · 114 °C
- Boiling point
- 333.7 · 333.7±37.0 °C(Predicted)
- Density
- 1.22 · 1.220±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- almost transparency in hot Methanol
- form
- powder to crystal
- pka
- 3.8 · 3.80±0.20(Predicted)
- color
- White to Almost white
- InChI
- 1S/C7H11NO2S/c1-2-3-8-4-6-11(9,10)7-5-8/h1H,3-7H2
- InChIKey
- CZBZIZOYSYHBNM-UHFFFAOYSA-N
- SMILES
- O=S1(=O)CCN(CC1)CC#C
- CAS DataBase Reference
- 10442 · 10442-03-2(CAS DataBase Reference)
- UNSPSC Code
- 12352119 · 12352119
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety data
- wgk
- WGK 3
- hs_code
- 2934999090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P305+P351+P338-P304+P340-P362-P301+P312-P312-P405-P403+P233-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers56 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
郑州德元凯化工有限公司17837139533 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
广东元丰化学试剂有限公司
Related reactions
11 records
Compound notes
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