2-chloro-3-sulfanylpropan-1-ol

C3H7ClOS — CID 82253971

IUPAC2-chloro-3-sulfanylpropan-1-ol
SMILESOCC(Cl)CS
InChIInChI=1S/C3H7ClOS/c4-3(1-5)2-6/h3,5-6H,1-2H2
InChIKeyLAQSNVNLKGJKLT-UHFFFAOYSA-N
MW126.61 g/mol
LogP0.52
Rot. Bonds2

About 2-chloro-3-sulfanylpropan-1-ol

2-chloro-3-sulfanylpropan-1-ol (PubChem CID 82253971) has the molecular formula C3H7ClOS and a molecular weight of 126.61 g/mol. Its IUPAC name is 2-chloro-3-sulfanylpropan-1-ol.

Molecular Properties

Compound Name2-chloro-3-sulfanylpropan-1-ol
PubChem CID82253971
Molecular FormulaC3H7ClOS
Molecular Weight126.61 g/mol
Exact Mass125.99
IUPAC Name2-chloro-3-sulfanylpropan-1-ol
SMILESOCC(Cl)CS
InChIInChI=1S/C3H7ClOS/c4-3(1-5)2-6/h3,5-6H,1-2H2
InChIKeyLAQSNVNLKGJKLT-UHFFFAOYSA-N
XLogP0.52
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.61
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-sulfanylpropan-1-ol?
The IUPAC name of 2-chloro-3-sulfanylpropan-1-ol (CID 82253971) is 2-chloro-3-sulfanylpropan-1-ol.
What is the SMILES notation for 2-chloro-3-sulfanylpropan-1-ol?
The canonical SMILES for 2-chloro-3-sulfanylpropan-1-ol is OCC(Cl)CS.
What is the InChIKey of 2-chloro-3-sulfanylpropan-1-ol?
The InChIKey is LAQSNVNLKGJKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7ClOS/c4-3(1-5)2-6/h3,5-6H,1-2H2.
What are the key properties of 2-chloro-3-sulfanylpropan-1-ol?
2-chloro-3-sulfanylpropan-1-ol has a molecular weight of 126.61 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-sulfanylpropan-1-ol is sourced from PubChem (CID 82253971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).