5-methyl-1-benzothiophene-3-thiol

C9H8S2 — CID 142071872

IUPAC5-methyl-1-benzothiophene-3-thiol
SMILESCc1ccc2scc(S)c2c1
InChIInChI=1S/C9H8S2/c1-6-2-3-9-7(4-6)8(10)5-11-9/h2-5,10H,1H3
InChIKeyJUMXXPPUSXWZGF-UHFFFAOYSA-N
MW180.30 g/mol
LogP3.50
Rot. Bonds

About 5-methyl-1-benzothiophene-3-thiol

5-methyl-1-benzothiophene-3-thiol (PubChem CID 142071872) has the molecular formula C9H8S2 and a molecular weight of 180.30 g/mol. Its IUPAC name is 5-methyl-1-benzothiophene-3-thiol.

Molecular Properties

Compound Name5-methyl-1-benzothiophene-3-thiol
PubChem CID142071872
Molecular FormulaC9H8S2
Molecular Weight180.30 g/mol
Exact Mass180.01
IUPAC Name5-methyl-1-benzothiophene-3-thiol
SMILESCc1ccc2scc(S)c2c1
InChIInChI=1S/C9H8S2/c1-6-2-3-9-7(4-6)8(10)5-11-9/h2-5,10H,1H3
InChIKeyJUMXXPPUSXWZGF-UHFFFAOYSA-N
XLogP3.50
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.30
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-methyl-3-propan-2-yl-1-benzothiophene
CID 118151187
methyl-(5-methyl-1-benzothiophen-3-yl)borinic acid
CID 58343955
2-(5-methyl-1-benzothiophen-3-yl)propan-2-ol
CID 117120694
6-methyl-3-sulfanyl-1-benzothiophen-5-ol
CID 130821459
2-(5-methyl-1-benzothiophen-3-yl)acetonitrile
CID 738617
5,7-dimethyl-1-benzothiophene-3-thiol
CID 130865916
5-methyl-3-(methylsulfonylmethyl)-1-benzothiophene
CID 117185057
3-(ethylsulfanylmethyl)-5-methyl-1-benzothiophene
CID 117185080
1-[(5-methyl-1-benzothiophen-3-yl)methyl]azepane
CID 117185053
thieno[3,2-c]pyridine-3-thiol
CID 156766861
6,18-dimethyl-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaene
CID 155358638
2-(5-methyl-1-benzothiophen-3-yl)-1-phenylethanone
CID 14288885

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-benzothiophene-3-thiol?
The IUPAC name of 5-methyl-1-benzothiophene-3-thiol (CID 142071872) is 5-methyl-1-benzothiophene-3-thiol.
What is the SMILES notation for 5-methyl-1-benzothiophene-3-thiol?
The canonical SMILES for 5-methyl-1-benzothiophene-3-thiol is Cc1ccc2scc(S)c2c1.
What is the InChIKey of 5-methyl-1-benzothiophene-3-thiol?
The InChIKey is JUMXXPPUSXWZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8S2/c1-6-2-3-9-7(4-6)8(10)5-11-9/h2-5,10H,1H3.
What are the key properties of 5-methyl-1-benzothiophene-3-thiol?
5-methyl-1-benzothiophene-3-thiol has a molecular weight of 180.30 g/mol, XLogP of 3.50, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-benzothiophene-3-thiol is sourced from PubChem (CID 142071872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).