1-chloro-3-(4-chloro-3-methylsulfanylphenyl)propan-2-one

C10H10Cl2OS — CID 170836873

IUPAC1-chloro-3-(4-chloro-3-methylsulfanylphenyl)propan-2-one
SMILESCSc1cc(CC(=O)CCl)ccc1Cl
InChIInChI=1S/C10H10Cl2OS/c1-14-10-5-7(2-3-9(10)12)4-8(13)6-11/h2-3,5H,4,6H2,1H3
InChIKeyXCYWHTGEMSKCNY-UHFFFAOYSA-N
MW249.16 g/mol
LogP3.41
Rot. Bonds4

About 1-chloro-3-(4-chloro-3-methylsulfanylphenyl)propan-2-one

1-chloro-3-(4-chloro-3-methylsulfanylphenyl)propan-2-one (PubChem CID 170836873) has the molecular formula C10H10Cl2OS and a molecular weight of 249.16 g/mol. Its IUPAC name is 1-chloro-3-(4-chloro-3-methylsulfanylphenyl)propan-2-one.

Molecular Properties

Compound Name1-chloro-3-(4-chloro-3-methylsulfanylphenyl)propan-2-one
PubChem CID170836873
Molecular FormulaC10H10Cl2OS
Molecular Weight249.16 g/mol
Exact Mass247.98
IUPAC Name1-chloro-3-(4-chloro-3-methylsulfanylphenyl)propan-2-one
SMILESCSc1cc(CC(=O)CCl)ccc1Cl
InChIInChI=1S/C10H10Cl2OS/c1-14-10-5-7(2-3-9(10)12)4-8(13)6-11/h2-3,5H,4,6H2,1H3
InChIKeyXCYWHTGEMSKCNY-UHFFFAOYSA-N
XLogP3.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.16
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(bromomethyl)-3-methylsulfanylphenyl]-3-chloropropan-2-one
CID 131410939
1-chloro-3-(4-chloro-2-methylsulfanylphenyl)propan-2-one
CID 170836881
1-[3,4-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one
CID 118815383
1-[5-(bromomethyl)-2-chlorophenyl]-3-chloropropan-2-one
CID 131277844
1-(4-chloro-3-methylsulfanylphenyl)propan-1-one
CID 118854904
1-bromo-3-(4-iodo-3-methylsulfanylphenyl)propan-2-one
CID 166641920
1-chloro-3-(4-methyl-3-sulfanylphenyl)propan-2-one
CID 131010200
1-bromo-3-[4-(bromomethyl)-3-methylsulfanylphenyl]propan-2-one
CID 131405770
1-(4-amino-3-methylphenyl)-3-chloropropan-2-one
CID 118838029
1-(4-chloro-3-fluorophenyl)-3-(2,5-dimethylphenyl)propan-2-one
CID 107890911
1-[3-(bromomethyl)-4-ethylphenyl]-3-chloropropan-2-one
CID 131573477
1-(4-tert-butylphenyl)-3-chloropropan-2-one
CID 87878466

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(4-chloro-3-methylsulfanylphenyl)propan-2-one?
The IUPAC name of 1-chloro-3-(4-chloro-3-methylsulfanylphenyl)propan-2-one (CID 170836873) is 1-chloro-3-(4-chloro-3-methylsulfanylphenyl)propan-2-one.
What is the SMILES notation for 1-chloro-3-(4-chloro-3-methylsulfanylphenyl)propan-2-one?
The canonical SMILES for 1-chloro-3-(4-chloro-3-methylsulfanylphenyl)propan-2-one is CSc1cc(CC(=O)CCl)ccc1Cl.
What is the InChIKey of 1-chloro-3-(4-chloro-3-methylsulfanylphenyl)propan-2-one?
The InChIKey is XCYWHTGEMSKCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl2OS/c1-14-10-5-7(2-3-9(10)12)4-8(13)6-11/h2-3,5H,4,6H2,1H3.
What are the key properties of 1-chloro-3-(4-chloro-3-methylsulfanylphenyl)propan-2-one?
1-chloro-3-(4-chloro-3-methylsulfanylphenyl)propan-2-one has a molecular weight of 249.16 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(4-chloro-3-methylsulfanylphenyl)propan-2-one is sourced from PubChem (CID 170836873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).