3,4-Dihydro-2H-1-benzothiopyran-4-ol

HCID 375102
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Basic information

CAS
40316-60-7
Standard SMILES
OC1CCSc2ccccc21
InChIKey
FWVSZXYNCFXKRT-UHFFFAOYSA-N
Molecular formula
C9H10OS
Average molar mass
166.24 g/mol
Monoisotopic mass
166.04523594

Names & identifiers

Preferred name
3,4-Dihydro-2H-1-benzothiopyran-4-ol
IUPAC
3,4-dihydro-2H-thiochromen-4-ol
English name
Thiochroman-4-ol
Molecular formula
C9H10OS
Molecular weight
166.24

Names & synonyms

Thiochroman-4-ol40316-60-73,4-Dihydro-2H-1-benzothiopyran-4-ol4-Thiochromanol3,4-dihydro-2H-thiochromen-4-olNSC6541142H-1-Benzothiopyran-4-ol, 3,4-dihydro-4-Thiochromanol #EINECS 254-880-8NSC 654114SCHEMBL1478153CHEMBL1974841
Show more names
2,3-DIHYDRO-4H-1-BENZOTHIOPYRAN-4-OL
SCHEMBL12657420DTXSID40960750QBA31660VEA46674MFCD00006883AKOS000249165AKOS0172691253,4-dihydro-2H-1-benzothiopyran4-ol

Database identifiers

CAS
40316-60-7
PubChem CID
375102
DTXSID
DTXSID40960750
ChEMBL
CHEMBL1974841
EC Number
254-880-8
Nikkaji
J17.853E

Properties

Computed structural properties

XLogP
1.7
Topological polar surface area
45.5 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
0
Heavy atoms
11

Physicochemical properties

Melting point
67 · 67-68 °C
Boiling point
289.8 · 289.8±29.0 °C(Predicted)
Density
1.252 · 1.252±0.06 g/cm3(Predicted)
pka
13.79 · 13.79±0.20(Predicted)
Symbol(GHS)
7 · GHS07
Signal word
Warning

Safety & regulation

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H302-H315-H319-H335
Precautionary statements
P280-P305+P351+P338

Chemistry & industry

Suppliers6 total

梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海冉创生物科技有限公司021-18217521994; 18217521994 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 13913916777 · [email protected]
北京珐默兹医药科技有限公司010-80339217; 13331045123 · [email protected]
苏州诺行贸易有限公司0512-65816829 18662214788 · [email protected]

Related reactions

7 records
New reaction record

Compound notes

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