Basic information
- CAS
4973-66-4- Standard SMILES
CSS(=O)(=O)c1ccc(C)cc1- InChIKey
YSAGJMNZJWNJOL-UHFFFAOYSA-N- Molecular formula
- C8H10O2S2
- Average molar mass
- 202.3 g/mol
- Monoisotopic mass
- 202.0122219
Names & identifiers
- Preferred name
- S-Methyl 4-methylbenzenesulfonothioate
- IUPAC
- 1-methyl-4-methylsulfanylsulfonylbenzene
- English name
- S-METHYL 4-METHYLBENZENETHIOSULFONATE
- Molecular formula
- C8H10O2S2
- Molecular weight
- 202.29
Names & synonyms
4973-66-4s-methyl 4-methylbenzenesulfonothioateBenzenesulfonothioic acid, 4-methyl-, S-methyl esterp-Toluenesulfonic acid, thio-, S-methyl esterDTXSID90198001RefChem:1098259DTXCID80120492S-Methyl p-toluenethiosulfonate1-methyl-4-[(methylsulfanyl)sulfonyl]benzene1-methyl-4-methylsulfanylsulfonylbenzeneS-Methyl 4-methylbenzenethiosulfonate1-methyl-4-methylsulfanylsulfonyl-benzene
Show more names
Methyl p-Toluenethiosulfonatethio-p-toluenesulfonicacis-methylester1-methyl-4-(methylthio)sulfonyl-benzenep-Toluenethiosulfonic acid S-methyl ester
MFCD00026036Benzenesulfonothioicacid, 4-methyl-, S-methyl esterNSC-5096874-Methyl-benzenesulfonothioicacis-methylesterS-Methyl toluene-p-thiosulphonateEINECS 225-621-6NSC 509687BRN 1527744
Database identifiers
- CAS
4973-66-4- PubChem CID
- 78672
- DTXSID
DTXSID90198001- UNII
- DD82JRN7QU
- EC Number
- 225-621-6
- Nikkaji
- J48.053C
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 67.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 220
Physicochemical properties
- Melting point
- 58 °C · 58 °C
- Boiling point
- 193 °C · 193 °C
- Density
- 1.252 · 1.252±0.06 g/cm3(Predicted)
- FDA UNII
- 82 JRN7QU · DD82JRN7QU
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers23 total
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
韶远科技(上海)有限公司4000665055 · [email protected]
苏州驰瑞智合生物科技有限公司0512-13626191578 13626191578 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
石家庄衍晟生物科技有限公司18332018567; 18332018567 · [email protected]
山东李比希生物医药科技有限公司17866677155 · [email protected]
上海相辉医药科技有限公司13761987713; 13761987713 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
Related reactions
2 records
Compound notes
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