2,3,5,6-tetrahydro-1-benzothiophene-2,3-diol

C8H10O2S — CID 151092517

IUPAC2,3,5,6-tetrahydro-1-benzothiophene-2,3-diol
SMILESOC1SC2=CCCC=C2C1O
InChIInChI=1S/C8H10O2S/c9-7-5-3-1-2-4-6(5)11-8(7)10/h3-4,7-10H,1-2H2
InChIKeyMMKSZBZSCNFPTD-UHFFFAOYSA-N
MW170.23 g/mol
LogP1.02
Rot. Bonds

About 2,3,5,6-tetrahydro-1-benzothiophene-2,3-diol

2,3,5,6-tetrahydro-1-benzothiophene-2,3-diol (PubChem CID 151092517) has the molecular formula C8H10O2S and a molecular weight of 170.23 g/mol. Its IUPAC name is 2,3,5,6-tetrahydro-1-benzothiophene-2,3-diol.

Molecular Properties

Compound Name2,3,5,6-tetrahydro-1-benzothiophene-2,3-diol
PubChem CID151092517
Molecular FormulaC8H10O2S
Molecular Weight170.23 g/mol
Exact Mass170.04
IUPAC Name2,3,5,6-tetrahydro-1-benzothiophene-2,3-diol
SMILESOC1SC2=CCCC=C2C1O
InChIInChI=1S/C8H10O2S/c9-7-5-3-1-2-4-6(5)11-8(7)10/h3-4,7-10H,1-2H2
InChIKeyMMKSZBZSCNFPTD-UHFFFAOYSA-N
XLogP1.02
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-1,2-Dihydroxy-3-methyl-6-methylthiocyclohexa-3,5-diene
CID 11182901
(1S,2R)-3-(methylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol
CID 10702344
(1S,2R)-3-[(trimethyl-lambda4-sulfanyl)methyl]cyclohexa-3,5-diene-1,2-diol
CID 142838400
ethane;(Z,3E)-3-ethylidene-1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfanylhept-4-ene-1,2-diol;methane
CID 144565321
2,3,4,5-Tetrahydro-1-benzothiophen-4-ol
CID 145675117
1,4-Dihydro-2-benzothiophen-4-ol
CID 152366496
1,3,3a,4-Tetrahydro-2-benzothiophen-4-ol
CID 162453605
(1S,2R)-3-[(1S,2S)-1-oxo-1,3-dithiolan-2-yl]cyclohexa-3,5-diene-1,2-diol
CID 10933358
(1S,2R)-3-(1,3-dithiolan-2-yl)cyclohexa-3,5-diene-1,2-diol
CID 10954978
(1S,2R)-3-(propylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol
CID 10987274
(1S,2R)-3-[[(S)-ethylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol
CID 11084897
(1S,2R)-3-[[(R)-ethylsulfinyl]methyl]cyclohexa-3,5-diene-1,2-diol
CID 11117110

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrahydro-1-benzothiophene-2,3-diol?
The IUPAC name of 2,3,5,6-tetrahydro-1-benzothiophene-2,3-diol (CID 151092517) is 2,3,5,6-tetrahydro-1-benzothiophene-2,3-diol.
What is the SMILES notation for 2,3,5,6-tetrahydro-1-benzothiophene-2,3-diol?
The canonical SMILES for 2,3,5,6-tetrahydro-1-benzothiophene-2,3-diol is OC1SC2=CCCC=C2C1O.
What is the InChIKey of 2,3,5,6-tetrahydro-1-benzothiophene-2,3-diol?
The InChIKey is MMKSZBZSCNFPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2S/c9-7-5-3-1-2-4-6(5)11-8(7)10/h3-4,7-10H,1-2H2.
What are the key properties of 2,3,5,6-tetrahydro-1-benzothiophene-2,3-diol?
2,3,5,6-tetrahydro-1-benzothiophene-2,3-diol has a molecular weight of 170.23 g/mol, XLogP of 1.02, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrahydro-1-benzothiophene-2,3-diol is sourced from PubChem (CID 151092517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).