3,4-dihydro-2H-thiochromene-6-carbonyl chloride

C10H9ClOS — CID 54051226

IUPAC3,4-dihydro-2H-thiochromene-6-carbonyl chloride
SMILESO=C(Cl)c1ccc2c(c1)CCCS2
InChIInChI=1S/C10H9ClOS/c11-10(12)8-3-4-9-7(6-8)2-1-5-13-9/h3-4,6H,1-2,5H2
InChIKeyLSZPUHNYHXUSQK-UHFFFAOYSA-N
MW212.70 g/mol
LogP3.10
Rot. Bonds1

About 3,4-dihydro-2H-thiochromene-6-carbonyl chloride

3,4-dihydro-2H-thiochromene-6-carbonyl chloride (PubChem CID 54051226) has the molecular formula C10H9ClOS and a molecular weight of 212.70 g/mol. Its IUPAC name is 3,4-dihydro-2H-thiochromene-6-carbonyl chloride.

Molecular Properties

Compound Name3,4-dihydro-2H-thiochromene-6-carbonyl chloride
PubChem CID54051226
Molecular FormulaC10H9ClOS
Molecular Weight212.70 g/mol
Exact Mass212.01
IUPAC Name3,4-dihydro-2H-thiochromene-6-carbonyl chloride
SMILESO=C(Cl)c1ccc2c(c1)CCCS2
InChIInChI=1S/C10H9ClOS/c11-10(12)8-3-4-9-7(6-8)2-1-5-13-9/h3-4,6H,1-2,5H2
InChIKeyLSZPUHNYHXUSQK-UHFFFAOYSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.70
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,4-dihydro-2H-thiochromene-6-carbonyl chloride 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

2-hydroxyethyl 3,4-dihydro-2H-thiochromene-6-carboxylate
CID 116862954
1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)piperazin-1-yl]ethanone
CID 110766649
3,4-dihydro-2H-thiochromen-6-yl(piperidin-4-yl)methanone
CID 116916957
3,4-dihydro-2H-thiochromen-6-yl-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809956
N-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]-N-methylcarbamoyl chloride
CID 115195091
methyl 3,4-dihydro-2H-thiochromene-7-carboxylate
CID 130045362
2-chloro-N-(3,4-dihydro-2H-thiochromen-6-yl)-N-methylacetamide
CID 115161946
ethyl 4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepane-1-carboxylate
CID 110809068
2,3,4,5-tetrahydro-1-benzothiepin-7-ol
CID 19261834
2-(3,4-dihydro-2H-thiochromen-6-ylmethyl)prop-2-enoic acid
CID 116866278
1-(3,4-dihydro-2H-thiochromen-6-yl)cyclohexane-1-carboxylic acid
CID 117443077
3,4-dihydro-2H-thiochromen-6-yl-[4-(pyrazine-2-carbonyl)piperazin-1-yl]methanone
CID 110814249

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-thiochromene-6-carbonyl chloride?
The IUPAC name of 3,4-dihydro-2H-thiochromene-6-carbonyl chloride (CID 54051226) is 3,4-dihydro-2H-thiochromene-6-carbonyl chloride.
What is the SMILES notation for 3,4-dihydro-2H-thiochromene-6-carbonyl chloride?
The canonical SMILES for 3,4-dihydro-2H-thiochromene-6-carbonyl chloride is O=C(Cl)c1ccc2c(c1)CCCS2.
What is the InChIKey of 3,4-dihydro-2H-thiochromene-6-carbonyl chloride?
The InChIKey is LSZPUHNYHXUSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClOS/c11-10(12)8-3-4-9-7(6-8)2-1-5-13-9/h3-4,6H,1-2,5H2.
What are the key properties of 3,4-dihydro-2H-thiochromene-6-carbonyl chloride?
3,4-dihydro-2H-thiochromene-6-carbonyl chloride has a molecular weight of 212.70 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-thiochromene-6-carbonyl chloride is sourced from PubChem (CID 54051226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).