1-chloro-4-sulfanylpentan-3-one

C5H9ClOS — CID 166882257

IUPAC1-chloro-4-sulfanylpentan-3-one
SMILESCC(S)C(=O)CCCl
InChIInChI=1S/C5H9ClOS/c1-4(8)5(7)2-3-6/h4,8H,2-3H2,1H3
InChIKeyIWBOJFLLNKAXDF-UHFFFAOYSA-N
MW152.65 g/mol
LogP1.50
Rot. Bonds3

About 1-chloro-4-sulfanylpentan-3-one

1-chloro-4-sulfanylpentan-3-one (PubChem CID 166882257) has the molecular formula C5H9ClOS and a molecular weight of 152.65 g/mol. Its IUPAC name is 1-chloro-4-sulfanylpentan-3-one.

Molecular Properties

Compound Name1-chloro-4-sulfanylpentan-3-one
PubChem CID166882257
Molecular FormulaC5H9ClOS
Molecular Weight152.65 g/mol
Exact Mass152.01
IUPAC Name1-chloro-4-sulfanylpentan-3-one
SMILESCC(S)C(=O)CCCl
InChIInChI=1S/C5H9ClOS/c1-4(8)5(7)2-3-6/h4,8H,2-3H2,1H3
InChIKeyIWBOJFLLNKAXDF-UHFFFAOYSA-N
XLogP1.50
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.65
LogP ≤ 51.50
H-Bond Donors ≤ 51
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 1-chloro-4-sulfanylpentan-3-one?
The IUPAC name of 1-chloro-4-sulfanylpentan-3-one (CID 166882257) is 1-chloro-4-sulfanylpentan-3-one.
What is the SMILES notation for 1-chloro-4-sulfanylpentan-3-one?
The canonical SMILES for 1-chloro-4-sulfanylpentan-3-one is CC(S)C(=O)CCCl.
What is the InChIKey of 1-chloro-4-sulfanylpentan-3-one?
The InChIKey is IWBOJFLLNKAXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClOS/c1-4(8)5(7)2-3-6/h4,8H,2-3H2,1H3.
What are the key properties of 1-chloro-4-sulfanylpentan-3-one?
1-chloro-4-sulfanylpentan-3-one has a molecular weight of 152.65 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-sulfanylpentan-3-one is sourced from PubChem (CID 166882257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).