1-chloro-5-methylsulfanylpentan-2-one

C6H11ClOS — CID 58035904

IUPAC1-chloro-5-methylsulfanylpentan-2-one
SMILESCSCCCC(=O)CCl
InChIInChI=1S/C6H11ClOS/c1-9-4-2-3-6(8)5-7/h2-5H2,1H3
InChIKeyKVFFAPIJOXRELK-UHFFFAOYSA-N
MW166.67 g/mol
LogP1.94
Rot. Bonds5

About 1-chloro-5-methylsulfanylpentan-2-one

1-chloro-5-methylsulfanylpentan-2-one (PubChem CID 58035904) has the molecular formula C6H11ClOS and a molecular weight of 166.67 g/mol. Its IUPAC name is 1-chloro-5-methylsulfanylpentan-2-one.

Molecular Properties

Compound Name1-chloro-5-methylsulfanylpentan-2-one
PubChem CID58035904
Molecular FormulaC6H11ClOS
Molecular Weight166.67 g/mol
Exact Mass166.02
IUPAC Name1-chloro-5-methylsulfanylpentan-2-one
SMILESCSCCCC(=O)CCl
InChIInChI=1S/C6H11ClOS/c1-9-4-2-3-6(8)5-7/h2-5H2,1H3
InChIKeyKVFFAPIJOXRELK-UHFFFAOYSA-N
XLogP1.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.67
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-methylsulfanylpentan-2-one?
The IUPAC name of 1-chloro-5-methylsulfanylpentan-2-one (CID 58035904) is 1-chloro-5-methylsulfanylpentan-2-one.
What is the SMILES notation for 1-chloro-5-methylsulfanylpentan-2-one?
The canonical SMILES for 1-chloro-5-methylsulfanylpentan-2-one is CSCCCC(=O)CCl.
What is the InChIKey of 1-chloro-5-methylsulfanylpentan-2-one?
The InChIKey is KVFFAPIJOXRELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClOS/c1-9-4-2-3-6(8)5-7/h2-5H2,1H3.
What are the key properties of 1-chloro-5-methylsulfanylpentan-2-one?
1-chloro-5-methylsulfanylpentan-2-one has a molecular weight of 166.67 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-methylsulfanylpentan-2-one is sourced from PubChem (CID 58035904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).