2-chloro-1-sulfanylpropan-1-ol

C3H7ClOS — CID 23072617

IUPAC2-chloro-1-sulfanylpropan-1-ol
SMILESCC(Cl)C(O)S
InChIInChI=1S/C3H7ClOS/c1-2(4)3(5)6/h2-3,5-6H,1H3
InChIKeyVFMHBUQLAUJGPE-UHFFFAOYSA-N
MW126.61 g/mol
LogP0.86
Rot. Bonds1

About 2-chloro-1-sulfanylpropan-1-ol

2-chloro-1-sulfanylpropan-1-ol (PubChem CID 23072617) has the molecular formula C3H7ClOS and a molecular weight of 126.61 g/mol. Its IUPAC name is 2-chloro-1-sulfanylpropan-1-ol.

Molecular Properties

Compound Name2-chloro-1-sulfanylpropan-1-ol
PubChem CID23072617
Molecular FormulaC3H7ClOS
Molecular Weight126.61 g/mol
Exact Mass125.99
IUPAC Name2-chloro-1-sulfanylpropan-1-ol
SMILESCC(Cl)C(O)S
InChIInChI=1S/C3H7ClOS/c1-2(4)3(5)6/h2-3,5-6H,1H3
InChIKeyVFMHBUQLAUJGPE-UHFFFAOYSA-N
XLogP0.86
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.61
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-chloro-1-sulfanylpropan-1-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-sulfanylpropan-1-ol?
The IUPAC name of 2-chloro-1-sulfanylpropan-1-ol (CID 23072617) is 2-chloro-1-sulfanylpropan-1-ol.
What is the SMILES notation for 2-chloro-1-sulfanylpropan-1-ol?
The canonical SMILES for 2-chloro-1-sulfanylpropan-1-ol is CC(Cl)C(O)S.
What is the InChIKey of 2-chloro-1-sulfanylpropan-1-ol?
The InChIKey is VFMHBUQLAUJGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7ClOS/c1-2(4)3(5)6/h2-3,5-6H,1H3.
What are the key properties of 2-chloro-1-sulfanylpropan-1-ol?
2-chloro-1-sulfanylpropan-1-ol has a molecular weight of 126.61 g/mol, XLogP of 0.86, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-sulfanylpropan-1-ol is sourced from PubChem (CID 23072617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).