6-(chloromethyl)-3-sulfanyl-1-benzothiophene-2-carbaldehyde

C10H7ClOS2 — CID 130985514

IUPAC6-(chloromethyl)-3-sulfanyl-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1sc2cc(CCl)ccc2c1S
InChIInChI=1S/C10H7ClOS2/c11-4-6-1-2-7-8(3-6)14-9(5-12)10(7)13/h1-3,5,13H,4H2
InChIKeyQQIGTFBXPLEPSX-UHFFFAOYSA-N
MW242.75 g/mol
LogP3.74
Rot. Bonds2

About 6-(chloromethyl)-3-sulfanyl-1-benzothiophene-2-carbaldehyde

6-(chloromethyl)-3-sulfanyl-1-benzothiophene-2-carbaldehyde (PubChem CID 130985514) has the molecular formula C10H7ClOS2 and a molecular weight of 242.75 g/mol. Its IUPAC name is 6-(chloromethyl)-3-sulfanyl-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name6-(chloromethyl)-3-sulfanyl-1-benzothiophene-2-carbaldehyde
PubChem CID130985514
Molecular FormulaC10H7ClOS2
Molecular Weight242.75 g/mol
Exact Mass241.96
IUPAC Name6-(chloromethyl)-3-sulfanyl-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1sc2cc(CCl)ccc2c1S
InChIInChI=1S/C10H7ClOS2/c11-4-6-1-2-7-8(3-6)14-9(5-12)10(7)13/h1-3,5,13H,4H2
InChIKeyQQIGTFBXPLEPSX-UHFFFAOYSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(chloromethyl)-3-sulfanyl-1-benzothiophene-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-ethyl-3-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 130901424
6-hydroxy-3-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 131196551
2-bromo-6-(chloromethyl)-1-benzothiophen-3-amine
CID 130969350
6-(bromomethyl)-3-fluoro-1-benzothiophene-2-carbaldehyde
CID 130898250
6-(chloromethyl)-3-fluoro-2-iodo-1-benzothiophene
CID 131075908
6-(chloromethyl)-3-methyl-1-benzothiophen-2-ol
CID 130971138
3-ethyl-6-methyl-1-benzothiophene-2-carbaldehyde
CID 131078285
2-bromo-5-(chloromethyl)-3-fluoro-1-benzothiophene
CID 130865375
6-chloro-3-methyl-1-benzothiophene-2-carbaldehyde
CID 118255758
3-bromo-6-chloro-1-benzothiophene-2-carbaldehyde
CID 84743299
3-methyl-5-propyl-1-benzothiophene-2-carbaldehyde
CID 142207600
2-chloro-4-(chloromethyl)benzaldehyde
CID 54148078

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-3-sulfanyl-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 6-(chloromethyl)-3-sulfanyl-1-benzothiophene-2-carbaldehyde (CID 130985514) is 6-(chloromethyl)-3-sulfanyl-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 6-(chloromethyl)-3-sulfanyl-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 6-(chloromethyl)-3-sulfanyl-1-benzothiophene-2-carbaldehyde is O=Cc1sc2cc(CCl)ccc2c1S.
What is the InChIKey of 6-(chloromethyl)-3-sulfanyl-1-benzothiophene-2-carbaldehyde?
The InChIKey is QQIGTFBXPLEPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClOS2/c11-4-6-1-2-7-8(3-6)14-9(5-12)10(7)13/h1-3,5,13H,4H2.
What are the key properties of 6-(chloromethyl)-3-sulfanyl-1-benzothiophene-2-carbaldehyde?
6-(chloromethyl)-3-sulfanyl-1-benzothiophene-2-carbaldehyde has a molecular weight of 242.75 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-3-sulfanyl-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 130985514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).