3-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4,5-diol

C9H12O2S — CID 130143918

IUPAC3-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4,5-diol
SMILESCc1csc2c1C(O)C(O)CC2
InChIInChI=1S/C9H12O2S/c1-5-4-12-7-3-2-6(10)9(11)8(5)7/h4,6,9-11H,2-3H2,1H3
InChIKeyGANJEYAVSOBKEU-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.40
Rot. Bonds

About 3-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4,5-diol

3-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4,5-diol (PubChem CID 130143918) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is 3-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4,5-diol.

Molecular Properties

Compound Name3-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4,5-diol
PubChem CID130143918
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name3-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4,5-diol
SMILESCc1csc2c1C(O)C(O)CC2
InChIInChI=1S/C9H12O2S/c1-5-4-12-7-3-2-6(10)9(11)8(5)7/h4,6,9-11H,2-3H2,1H3
InChIKeyGANJEYAVSOBKEU-UHFFFAOYSA-N
XLogP1.40
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-1-(3-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)methanamine;N-methyl-1-[(4R)-3-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl]methanamine;N-methyl-1-[(4S)-3-methyl-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl]methanamine
CID 162186956
4-ethyl-3-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene;nonane
CID 142603215
3,6-dimethyl-6,7-dihydro-1-benzothiophene
CID 143335332
3-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine;hydrochloride
CID 155977909
3-methyl-4-methylidene-6,7-dihydro-5H-1-benzothiophene
CID 123766464
4-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 83234010
5-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
CID 129296488
(1R,2S)-8-chloro-1,2,3,4-tetrahydronaphthalene-1,2-diol
CID 134294877
N-[(4,5-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]propan-2-amine
CID 114748937
(1S)-4,5,8-trimethyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 115417791
3-fluoro-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 67192971
2-(1-methoxypiperidin-4-yl)-1-(3-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 155952779

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4,5-diol?
The IUPAC name of 3-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4,5-diol (CID 130143918) is 3-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4,5-diol.
What is the SMILES notation for 3-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4,5-diol?
The canonical SMILES for 3-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4,5-diol is Cc1csc2c1C(O)C(O)CC2.
What is the InChIKey of 3-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4,5-diol?
The InChIKey is GANJEYAVSOBKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c1-5-4-12-7-3-2-6(10)9(11)8(5)7/h4,6,9-11H,2-3H2,1H3.
What are the key properties of 3-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4,5-diol?
3-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4,5-diol has a molecular weight of 184.26 g/mol, XLogP of 1.40, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4,5,6,7-tetrahydro-1-benzothiophene-4,5-diol is sourced from PubChem (CID 130143918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).