4-chloro-1-(3-methylsulfanylphenyl)butan-1-one

C11H13ClOS — CID 146007610

IUPAC4-chloro-1-(3-methylsulfanylphenyl)butan-1-one
SMILESCSc1cccc(C(=O)CCCCl)c1
InChIInChI=1S/C11H13ClOS/c1-14-10-5-2-4-9(8-10)11(13)6-3-7-12/h2,4-5,8H,3,6-7H2,1H3
InChIKeyWOIQDPPHGHODJD-UHFFFAOYSA-N
MW228.74 g/mol
LogP3.61
Rot. Bonds5

About 4-chloro-1-(3-methylsulfanylphenyl)butan-1-one

4-chloro-1-(3-methylsulfanylphenyl)butan-1-one (PubChem CID 146007610) has the molecular formula C11H13ClOS and a molecular weight of 228.74 g/mol. Its IUPAC name is 4-chloro-1-(3-methylsulfanylphenyl)butan-1-one.

Molecular Properties

Compound Name4-chloro-1-(3-methylsulfanylphenyl)butan-1-one
PubChem CID146007610
Molecular FormulaC11H13ClOS
Molecular Weight228.74 g/mol
Exact Mass228.04
IUPAC Name4-chloro-1-(3-methylsulfanylphenyl)butan-1-one
SMILESCSc1cccc(C(=O)CCCCl)c1
InChIInChI=1S/C11H13ClOS/c1-14-10-5-2-4-9(8-10)11(13)6-3-7-12/h2,4-5,8H,3,6-7H2,1H3
InChIKeyWOIQDPPHGHODJD-UHFFFAOYSA-N
XLogP3.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.74
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3-methylsulfanylphenyl)butan-1-one?
The IUPAC name of 4-chloro-1-(3-methylsulfanylphenyl)butan-1-one (CID 146007610) is 4-chloro-1-(3-methylsulfanylphenyl)butan-1-one.
What is the SMILES notation for 4-chloro-1-(3-methylsulfanylphenyl)butan-1-one?
The canonical SMILES for 4-chloro-1-(3-methylsulfanylphenyl)butan-1-one is CSc1cccc(C(=O)CCCCl)c1.
What is the InChIKey of 4-chloro-1-(3-methylsulfanylphenyl)butan-1-one?
The InChIKey is WOIQDPPHGHODJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClOS/c1-14-10-5-2-4-9(8-10)11(13)6-3-7-12/h2,4-5,8H,3,6-7H2,1H3.
What are the key properties of 4-chloro-1-(3-methylsulfanylphenyl)butan-1-one?
4-chloro-1-(3-methylsulfanylphenyl)butan-1-one has a molecular weight of 228.74 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(3-methylsulfanylphenyl)butan-1-one is sourced from PubChem (CID 146007610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).