1-[2,6-bis(methylsulfanyl)phenyl]-3-chloropropan-1-one

C11H13ClOS2 — CID 166641952

IUPAC1-[2,6-bis(methylsulfanyl)phenyl]-3-chloropropan-1-one
SMILESCSc1cccc(SC)c1C(=O)CCCl
InChIInChI=1S/C11H13ClOS2/c1-14-9-4-3-5-10(15-2)11(9)8(13)6-7-12/h3-5H,6-7H2,1-2H3
InChIKeyUDYIQZPHQADLEU-UHFFFAOYSA-N
MW260.81 g/mol
LogP3.94
Rot. Bonds5

About 1-[2,6-bis(methylsulfanyl)phenyl]-3-chloropropan-1-one

1-[2,6-bis(methylsulfanyl)phenyl]-3-chloropropan-1-one (PubChem CID 166641952) has the molecular formula C11H13ClOS2 and a molecular weight of 260.81 g/mol. Its IUPAC name is 1-[2,6-bis(methylsulfanyl)phenyl]-3-chloropropan-1-one.

Molecular Properties

Compound Name1-[2,6-bis(methylsulfanyl)phenyl]-3-chloropropan-1-one
PubChem CID166641952
Molecular FormulaC11H13ClOS2
Molecular Weight260.81 g/mol
Exact Mass260.01
IUPAC Name1-[2,6-bis(methylsulfanyl)phenyl]-3-chloropropan-1-one
SMILESCSc1cccc(SC)c1C(=O)CCCl
InChIInChI=1S/C11H13ClOS2/c1-14-9-4-3-5-10(15-2)11(9)8(13)6-7-12/h3-5H,6-7H2,1-2H3
InChIKeyUDYIQZPHQADLEU-UHFFFAOYSA-N
XLogP3.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.81
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromopropanoyl)-3-methylsulfanylbenzoic acid
CID 118813812
1-(5-bromo-2-methylsulfanylphenyl)-3-chloropropan-1-one
CID 134615583
1-(2-iodo-6-methylsulfanylphenyl)propan-1-one
CID 118843566
1-[4-(bromomethyl)-2-methylsulfanylphenyl]-3-chloropropan-1-one
CID 131527600
1-(2-hydroxy-6-methylsulfanylphenyl)ethanone
CID 117279279
1-(2-bromo-6-methoxyphenyl)-3-chloropropan-1-one
CID 118841344
1-(2-amino-6-chlorophenyl)-3-chloropropan-1-one
CID 118852598
methyl 3-chloro-2-(3-chloropropanoyl)benzoate
CID 134648946
2-chloro-N,N-diethyl-6-methylsulfanylbenzamide
CID 71442782
2-(2-hydroxy-6-methylsulfanylphenyl)-2-oxoacetic acid
CID 117302921
1-[2-bromo-6-(hydroxymethyl)phenyl]-3-chloropropan-1-one
CID 118801873
ethyl 2-methyl-6-methylsulfanylbenzoate
CID 91880992

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(methylsulfanyl)phenyl]-3-chloropropan-1-one?
The IUPAC name of 1-[2,6-bis(methylsulfanyl)phenyl]-3-chloropropan-1-one (CID 166641952) is 1-[2,6-bis(methylsulfanyl)phenyl]-3-chloropropan-1-one.
What is the SMILES notation for 1-[2,6-bis(methylsulfanyl)phenyl]-3-chloropropan-1-one?
The canonical SMILES for 1-[2,6-bis(methylsulfanyl)phenyl]-3-chloropropan-1-one is CSc1cccc(SC)c1C(=O)CCCl.
What is the InChIKey of 1-[2,6-bis(methylsulfanyl)phenyl]-3-chloropropan-1-one?
The InChIKey is UDYIQZPHQADLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClOS2/c1-14-9-4-3-5-10(15-2)11(9)8(13)6-7-12/h3-5H,6-7H2,1-2H3.
What are the key properties of 1-[2,6-bis(methylsulfanyl)phenyl]-3-chloropropan-1-one?
1-[2,6-bis(methylsulfanyl)phenyl]-3-chloropropan-1-one has a molecular weight of 260.81 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-bis(methylsulfanyl)phenyl]-3-chloropropan-1-one is sourced from PubChem (CID 166641952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).