5,7-dimethyl-1-benzothiophene-3-thiol

C10H10S2 — CID 130865916

IUPAC5,7-dimethyl-1-benzothiophene-3-thiol
SMILESCc1cc(C)c2scc(S)c2c1
InChIInChI=1S/C10H10S2/c1-6-3-7(2)10-8(4-6)9(11)5-12-10/h3-5,11H,1-2H3
InChIKeyJZHQFCMYLKKIPS-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.81
Rot. Bonds

About 5,7-dimethyl-1-benzothiophene-3-thiol

5,7-dimethyl-1-benzothiophene-3-thiol (PubChem CID 130865916) has the molecular formula C10H10S2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 5,7-dimethyl-1-benzothiophene-3-thiol.

Molecular Properties

Compound Name5,7-dimethyl-1-benzothiophene-3-thiol
PubChem CID130865916
Molecular FormulaC10H10S2
Molecular Weight194.32 g/mol
Exact Mass194.02
IUPAC Name5,7-dimethyl-1-benzothiophene-3-thiol
SMILESCc1cc(C)c2scc(S)c2c1
InChIInChI=1S/C10H10S2/c1-6-3-7(2)10-8(4-6)9(11)5-12-10/h3-5,11H,1-2H3
InChIKeyJZHQFCMYLKKIPS-UHFFFAOYSA-N
XLogP3.81
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.81
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

3,5-dimethyl-1-benzothiophene-7-thiol
CID 131098252
3-iodo-5,7-dimethyl-1-benzothiophene
CID 131053740
5-methyl-1-benzothiophene-3-thiol
CID 142071872
7-methyl-5-sulfanyl-1-benzothiophen-3-ol
CID 130821450
7-fluoro-5-methylsulfanyl-1-benzothiophene-3-thiol
CID 130913414
6-methyl-3-sulfanyl-1-benzothiophen-5-ol
CID 130821459
6,8-dimethyl-1,3-benzothiazine-2,4-dione
CID 11506705
(5-methylsulfanyl-3-sulfanyl-1-benzothiophen-7-yl)methanol
CID 131123423
7-bromo-3-fluoro-5-methyl-1-benzothiophene
CID 131169430
1,2,4,6,8-pentamethylnaphthalene
CID 59866689
4,6,8-trimethyl-1H-quinoline-2-thione
CID 2442311
3-ethyl-5-fluoro-7-methyl-1-benzothiophene
CID 131060314

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-1-benzothiophene-3-thiol?
The IUPAC name of 5,7-dimethyl-1-benzothiophene-3-thiol (CID 130865916) is 5,7-dimethyl-1-benzothiophene-3-thiol.
What is the SMILES notation for 5,7-dimethyl-1-benzothiophene-3-thiol?
The canonical SMILES for 5,7-dimethyl-1-benzothiophene-3-thiol is Cc1cc(C)c2scc(S)c2c1.
What is the InChIKey of 5,7-dimethyl-1-benzothiophene-3-thiol?
The InChIKey is JZHQFCMYLKKIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10S2/c1-6-3-7(2)10-8(4-6)9(11)5-12-10/h3-5,11H,1-2H3.
What are the key properties of 5,7-dimethyl-1-benzothiophene-3-thiol?
5,7-dimethyl-1-benzothiophene-3-thiol has a molecular weight of 194.32 g/mol, XLogP of 3.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-1-benzothiophene-3-thiol is sourced from PubChem (CID 130865916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).