2-iodo-3-methyl-1-benzothiophene-7-thiol

C9H7IS2 — CID 130870883

IUPAC2-iodo-3-methyl-1-benzothiophene-7-thiol
SMILESCc1c(I)sc2c(S)cccc12
InChIInChI=1S/C9H7IS2/c1-5-6-3-2-4-7(11)8(6)12-9(5)10/h2-4,11H,1H3
InChIKeyJTESGYQINABGIY-UHFFFAOYSA-N
MW306.19 g/mol
LogP4.10
Rot. Bonds

About 2-iodo-3-methyl-1-benzothiophene-7-thiol

2-iodo-3-methyl-1-benzothiophene-7-thiol (PubChem CID 130870883) has the molecular formula C9H7IS2 and a molecular weight of 306.19 g/mol. Its IUPAC name is 2-iodo-3-methyl-1-benzothiophene-7-thiol.

Molecular Properties

Compound Name2-iodo-3-methyl-1-benzothiophene-7-thiol
PubChem CID130870883
Molecular FormulaC9H7IS2
Molecular Weight306.19 g/mol
Exact Mass305.90
IUPAC Name2-iodo-3-methyl-1-benzothiophene-7-thiol
SMILESCc1c(I)sc2c(S)cccc12
InChIInChI=1S/C9H7IS2/c1-5-6-3-2-4-7(11)8(6)12-9(5)10/h2-4,11H,1H3
InChIKeyJTESGYQINABGIY-UHFFFAOYSA-N
XLogP4.10
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,7-diiodo-3-methyl-1-benzothiophene
CID 130914423
3-iodo-2-methyl-1-benzothiophene-7-thiol
CID 130821468
(2-iodo-3-methyl-1-benzothiophen-7-yl)methanol
CID 130914800
(2-iodo-7-sulfanyl-1-benzothiophen-3-yl)methanol
CID 131150724
2-fluoro-3-iodo-1-benzothiophene-7-thiol
CID 130855321
3-iodo-7-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 130901437
3-(chloromethyl)-2-methyl-1-benzothiophene-7-thiol
CID 130970964
3-ethyl-2-fluoro-1-benzothiophene-7-thiol
CID 131014424
2-chloro-3-(chloromethyl)-1-benzothiophene-7-thiol
CID 131190976
2-fluoro-7-sulfanyl-1-benzothiophene-3-carbaldehyde
CID 130854629
2,3-dimethyl-7-methylsulfanyl-1-benzothiophene
CID 131075805
2-bromo-7-fluoro-3-methyl-1-benzothiophene
CID 131080274

Frequently Asked Questions

What is the IUPAC name of 2-iodo-3-methyl-1-benzothiophene-7-thiol?
The IUPAC name of 2-iodo-3-methyl-1-benzothiophene-7-thiol (CID 130870883) is 2-iodo-3-methyl-1-benzothiophene-7-thiol.
What is the SMILES notation for 2-iodo-3-methyl-1-benzothiophene-7-thiol?
The canonical SMILES for 2-iodo-3-methyl-1-benzothiophene-7-thiol is Cc1c(I)sc2c(S)cccc12.
What is the InChIKey of 2-iodo-3-methyl-1-benzothiophene-7-thiol?
The InChIKey is JTESGYQINABGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IS2/c1-5-6-3-2-4-7(11)8(6)12-9(5)10/h2-4,11H,1H3.
What are the key properties of 2-iodo-3-methyl-1-benzothiophene-7-thiol?
2-iodo-3-methyl-1-benzothiophene-7-thiol has a molecular weight of 306.19 g/mol, XLogP of 4.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-3-methyl-1-benzothiophene-7-thiol is sourced from PubChem (CID 130870883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).