3-chloropropane-1-thiol;3-sulfanylpropan-1-ol

C6H15ClOS2 — CID 158221108

IUPAC3-chloropropane-1-thiol;3-sulfanylpropan-1-ol
SMILESOCCCS.SCCCCl
InChIInChI=1S/C3H7ClS.C3H8OS/c2*4-2-1-3-5/h5H,1-3H2;4-5H,1-3H2
InChIKeyGDGFKQKCUMQMQR-UHFFFAOYSA-N
MW202.77 g/mol
LogP1.84
Rot. Bonds4

About 3-chloropropane-1-thiol;3-sulfanylpropan-1-ol

3-chloropropane-1-thiol;3-sulfanylpropan-1-ol (PubChem CID 158221108) has the molecular formula C6H15ClOS2 and a molecular weight of 202.77 g/mol. Its IUPAC name is 3-chloropropane-1-thiol;3-sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-chloropropane-1-thiol;3-sulfanylpropan-1-ol
PubChem CID158221108
Molecular FormulaC6H15ClOS2
Molecular Weight202.77 g/mol
Exact Mass202.03
IUPAC Name3-chloropropane-1-thiol;3-sulfanylpropan-1-ol
SMILESOCCCS.SCCCCl
InChIInChI=1S/C3H7ClS.C3H8OS/c2*4-2-1-3-5/h5H,1-3H2;4-5H,1-3H2
InChIKeyGDGFKQKCUMQMQR-UHFFFAOYSA-N
XLogP1.84
TPSA20.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.77
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 3-chloropropane-1-thiol;3-sulfanylpropan-1-ol?
The IUPAC name of 3-chloropropane-1-thiol;3-sulfanylpropan-1-ol (CID 158221108) is 3-chloropropane-1-thiol;3-sulfanylpropan-1-ol.
What is the SMILES notation for 3-chloropropane-1-thiol;3-sulfanylpropan-1-ol?
The canonical SMILES for 3-chloropropane-1-thiol;3-sulfanylpropan-1-ol is OCCCS.SCCCCl.
What is the InChIKey of 3-chloropropane-1-thiol;3-sulfanylpropan-1-ol?
The InChIKey is GDGFKQKCUMQMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7ClS.C3H8OS/c2*4-2-1-3-5/h5H,1-3H2;4-5H,1-3H2.
What are the key properties of 3-chloropropane-1-thiol;3-sulfanylpropan-1-ol?
3-chloropropane-1-thiol;3-sulfanylpropan-1-ol has a molecular weight of 202.77 g/mol, XLogP of 1.84, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropane-1-thiol;3-sulfanylpropan-1-ol is sourced from PubChem (CID 158221108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).