(2S,3R)-2-methyl-3H-1-benzothiophene-2,3-diol

C9H10O2S — CID 56950484

IUPAC(2S,3R)-2-methyl-3H-1-benzothiophene-2,3-diol
SMILESC[C@]1(O)Sc2ccccc2[C@H]1O
InChIInChI=1S/C9H10O2S/c1-9(11)8(10)6-4-2-3-5-7(6)12-9/h2-5,8,10-11H,1H3/t8-,9+/m1/s1
InChIKeyDTWUGVVTKIITHJ-BDAKNGLRSA-N
MW182.24 g/mol
LogP1.53
Rot. Bonds

About (2S,3R)-2-methyl-3H-1-benzothiophene-2,3-diol

(2S,3R)-2-methyl-3H-1-benzothiophene-2,3-diol (PubChem CID 56950484) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is (2S,3R)-2-methyl-3H-1-benzothiophene-2,3-diol.

Molecular Properties

Compound Name(2S,3R)-2-methyl-3H-1-benzothiophene-2,3-diol
PubChem CID56950484
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Name(2S,3R)-2-methyl-3H-1-benzothiophene-2,3-diol
SMILESC[C@]1(O)Sc2ccccc2[C@H]1O
InChIInChI=1S/C9H10O2S/c1-9(11)8(10)6-4-2-3-5-7(6)12-9/h2-5,8,10-11H,1H3/t8-,9+/m1/s1
InChIKeyDTWUGVVTKIITHJ-BDAKNGLRSA-N
XLogP1.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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(2R,3aR,9bR)-2,4,4-trimethyl-2,3,3a,9b-tetrahydrothiochromeno[4,3-b]furan
CID 101222026
2-(2,4-dimethyl-3-oxido-4H-1,3-benzothiazin-2-yl)phenol
CID 88643076
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CID 59542445
2,2-dimethyl-1,3-dihydroinden-1-ol;ethane
CID 162431044
(1S,3S)-1,3-dimethyl-2-phenyl-1,3-dihydroinden-2-ol
CID 10537911
2-methyl-3-octacosyl-3H-1-benzothiophene-2-carboxylic acid
CID 87914635
carbanylium;ethane;2,2'-spirobi[1,3-benzodithiole]
CID 158405402
3,3-dimethyl-2,7b-dihydro-1aH-naphtho[1,2-b]oxiren-2-ol
CID 130128997
(4aR,9bR)-4a-methyl-1,3,4,9b-tetrahydro-[1]benzothiolo[3,2-b]pyridin-2-one
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CID 112715904

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-methyl-3H-1-benzothiophene-2,3-diol?
The IUPAC name of (2S,3R)-2-methyl-3H-1-benzothiophene-2,3-diol (CID 56950484) is (2S,3R)-2-methyl-3H-1-benzothiophene-2,3-diol.
What is the SMILES notation for (2S,3R)-2-methyl-3H-1-benzothiophene-2,3-diol?
The canonical SMILES for (2S,3R)-2-methyl-3H-1-benzothiophene-2,3-diol is C[C@]1(O)Sc2ccccc2[C@H]1O.
What is the InChIKey of (2S,3R)-2-methyl-3H-1-benzothiophene-2,3-diol?
The InChIKey is DTWUGVVTKIITHJ-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H10O2S/c1-9(11)8(10)6-4-2-3-5-7(6)12-9/h2-5,8,10-11H,1H3/t8-,9+/m1/s1.
What are the key properties of (2S,3R)-2-methyl-3H-1-benzothiophene-2,3-diol?
(2S,3R)-2-methyl-3H-1-benzothiophene-2,3-diol has a molecular weight of 182.24 g/mol, XLogP of 1.53, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-methyl-3H-1-benzothiophene-2,3-diol is sourced from PubChem (CID 56950484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).