1-benzothiophen-3-yl-chloro-methylidene-oxo-λ6-sulfane

C9H7ClOS2 — CID 143711976

IUPAC1-benzothiophen-3-yl-chloro-methylidene-oxo-λ6-sulfane
SMILESC=S(=O)(Cl)c1csc2ccccc12
InChIInChI=1S/C9H7ClOS2/c1-13(10,11)9-6-12-8-5-3-2-4-7(8)9/h2-6H,1H2
InChIKeyFVTAIYOYGUHIBQ-UHFFFAOYSA-N
MW230.74 g/mol
LogP3.13
Rot. Bonds1

About 1-benzothiophen-3-yl-chloro-methylidene-oxo-λ6-sulfane

1-benzothiophen-3-yl-chloro-methylidene-oxo-λ6-sulfane (PubChem CID 143711976) has the molecular formula C9H7ClOS2 and a molecular weight of 230.74 g/mol. Its IUPAC name is 1-benzothiophen-3-yl-chloro-methylidene-oxo-λ6-sulfane.

Molecular Properties

Compound Name1-benzothiophen-3-yl-chloro-methylidene-oxo-λ6-sulfane
PubChem CID143711976
Molecular FormulaC9H7ClOS2
Molecular Weight230.74 g/mol
Exact Mass229.96
IUPAC Name1-benzothiophen-3-yl-chloro-methylidene-oxo-λ6-sulfane
SMILESC=S(=O)(Cl)c1csc2ccccc12
InChIInChI=1S/C9H7ClOS2/c1-13(10,11)9-6-12-8-5-3-2-4-7(8)9/h2-6H,1H2
InChIKeyFVTAIYOYGUHIBQ-UHFFFAOYSA-N
XLogP3.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.74
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-prop-2-ynyl-1-benzothiophene-3-sulfonamide
CID 134943057
2-[1-benzothiophen-3-ylsulfonyl(methyl)amino]acetic acid
CID 22662727
chloro-(2-chlorophenyl)-methylidene-oxo-λ6-sulfane
CID 59505270
3-methyl-1-benzothiophene-4-sulfonyl chloride
CID 83825267
(2R)-1-(1-benzothiophen-3-ylsulfonyl)pyrrolidine-2-carboxylic acid
CID 120968936
6-methyl-1-benzothiophene-3-sulfonyl chloride
CID 116646210
N-(1,2,3,4-tetrahydroisoquinolin-8-yl)-1-benzothiophene-3-sulfonamide;hydrochloride
CID 67984380
N-(1,2,3,4-tetrahydroisoquinolin-6-yl)-1-benzothiophene-3-sulfonamide;hydrochloride
CID 67984145
N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1-benzothiophene-3-sulfonamide;hydrochloride
CID 67984061
3-methyl-1-benzothiophene;zinc
CID 70563074
3-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene
CID 63433274
1-(1-benzothiophen-3-ylsulfonyl)-4-methylpiperidine-4-carboxylic acid
CID 132971543

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-yl-chloro-methylidene-oxo-λ6-sulfane?
The IUPAC name of 1-benzothiophen-3-yl-chloro-methylidene-oxo-λ6-sulfane (CID 143711976) is 1-benzothiophen-3-yl-chloro-methylidene-oxo-λ6-sulfane.
What is the SMILES notation for 1-benzothiophen-3-yl-chloro-methylidene-oxo-λ6-sulfane?
The canonical SMILES for 1-benzothiophen-3-yl-chloro-methylidene-oxo-λ6-sulfane is C=S(=O)(Cl)c1csc2ccccc12.
What is the InChIKey of 1-benzothiophen-3-yl-chloro-methylidene-oxo-λ6-sulfane?
The InChIKey is FVTAIYOYGUHIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClOS2/c1-13(10,11)9-6-12-8-5-3-2-4-7(8)9/h2-6H,1H2.
What are the key properties of 1-benzothiophen-3-yl-chloro-methylidene-oxo-λ6-sulfane?
1-benzothiophen-3-yl-chloro-methylidene-oxo-λ6-sulfane has a molecular weight of 230.74 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-yl-chloro-methylidene-oxo-λ6-sulfane is sourced from PubChem (CID 143711976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).