1-chloro-2-sulfanylpropan-1-ol

C3H7ClOS — CID 91498092

IUPAC1-chloro-2-sulfanylpropan-1-ol
SMILESCC(S)C(O)Cl
InChIInChI=1S/C3H7ClOS/c1-2(6)3(4)5/h2-3,5-6H,1H3
InChIKeyPVJOEVDPDCXGLS-UHFFFAOYSA-N
MW126.61 g/mol
LogP0.86
Rot. Bonds1

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

1-chloro-2-sulfanylpropan-1-ol (PubChem CID 91498092) has the molecular formula C3H7ClOS and a molecular weight of 126.61 g/mol. Its IUPAC name is 1-chloro-2-sulfanylpropan-1-ol.

Molecular Properties

Compound Name1-chloro-2-sulfanylpropan-1-ol
PubChem CID91498092
Molecular FormulaC3H7ClOS
Molecular Weight126.61 g/mol
Exact Mass125.99
IUPAC Name1-chloro-2-sulfanylpropan-1-ol
SMILESCC(S)C(O)Cl
InChIInChI=1S/C3H7ClOS/c1-2(6)3(4)5/h2-3,5-6H,1H3
InChIKeyPVJOEVDPDCXGLS-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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-Chloro-2-sulfanylpropan-1-ol
CID 20074365
1-Chloro-1-sulfanylpropan-2-ol
CID 20074368
3-Chloro-2-sulfanylbutan-1-ol
CID 20074375
1-Mercapto-2-chloro-1-propanol
CID 23072617
2-Chloro-3-sulfanylpropan-1-ol
CID 82253971
1-Chloro-2-sulfanylethanol
CID 123518840
1-Chloro-3-sulfanylpropan-1-ol
CID 142714017
3-Chloropropane-1-thiol;3-sulfanylpropan-1-ol
CID 158221108

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-sulfanylpropan-1-ol?
The IUPAC name of 1-chloro-2-sulfanylpropan-1-ol (CID 91498092) is 1-chloro-2-sulfanylpropan-1-ol.
What is the SMILES notation for 1-chloro-2-sulfanylpropan-1-ol?
The canonical SMILES for 1-chloro-2-sulfanylpropan-1-ol is CC(S)C(O)Cl.
What is the InChIKey of 1-chloro-2-sulfanylpropan-1-ol?
The InChIKey is PVJOEVDPDCXGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7ClOS/c1-2(6)3(4)5/h2-3,5-6H,1H3.
What are the key properties of 1-chloro-2-sulfanylpropan-1-ol?
1-chloro-2-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 1-chloro-2-sulfanylpropan-1-ol is sourced from PubChem (CID 91498092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).