2-[dichloro(fluoro)methyl]sulfanyl-1-(3-methylphenyl)ethanone

C10H9Cl2FOS — CID 14144959

IUPAC2-[dichloro(fluoro)methyl]sulfanyl-1-(3-methylphenyl)ethanone
SMILESCc1cccc(C(=O)CSC(F)(Cl)Cl)c1
InChIInChI=1S/C10H9Cl2FOS/c1-7-3-2-4-8(5-7)9(14)6-15-10(11,12)13/h2-5H,6H2,1H3
InChIKeyBWLAXUJVVYSPPF-UHFFFAOYSA-N
MW267.15 g/mol
LogP3.97
Rot. Bonds4

About 2-[dichloro(fluoro)methyl]sulfanyl-1-(3-methylphenyl)ethanone

2-[dichloro(fluoro)methyl]sulfanyl-1-(3-methylphenyl)ethanone (PubChem CID 14144959) has the molecular formula C10H9Cl2FOS and a molecular weight of 267.15 g/mol. Its IUPAC name is 2-[dichloro(fluoro)methyl]sulfanyl-1-(3-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[dichloro(fluoro)methyl]sulfanyl-1-(3-methylphenyl)ethanone
PubChem CID14144959
Molecular FormulaC10H9Cl2FOS
Molecular Weight267.15 g/mol
Exact Mass265.97
IUPAC Name2-[dichloro(fluoro)methyl]sulfanyl-1-(3-methylphenyl)ethanone
SMILESCc1cccc(C(=O)CSC(F)(Cl)Cl)c1
InChIInChI=1S/C10H9Cl2FOS/c1-7-3-2-4-8(5-7)9(14)6-15-10(11,12)13/h2-5H,6H2,1H3
InChIKeyBWLAXUJVVYSPPF-UHFFFAOYSA-N
XLogP3.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.15
LogP ≤ 53.97
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

S-[2-(3-methylphenyl)-2-oxoethyl] ethanethioate
CID 143157663
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(3-methylphenyl)ethanone
CID 55058139
2-(4-fluorophenyl)sulfanyl-1-(3-methylphenyl)ethanone
CID 43802304
1-(3-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 43802334
S-(trifluoromethyl) 3-methylbenzenecarbothioate
CID 132535617
1-(3-methylphenyl)-2-[methyl(2,2,2-trifluoroethyl)amino]ethanone
CID 60892938
4,4,5,5,6,6,6-heptafluoro-1-(3-methylphenyl)hexane-1,3-dione
CID 59099384
3-methylbenzoic acid
CID 7418
1-(3-methylphenyl)butan-1-one
CID 4304992
4-methyl-1-(3-methylphenyl)pent-4-en-1-one
CID 114473491
3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(3-methylphenyl)butan-1-one
CID 167432310
1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 55096503

Frequently Asked Questions

What is the IUPAC name of 2-[dichloro(fluoro)methyl]sulfanyl-1-(3-methylphenyl)ethanone?
The IUPAC name of 2-[dichloro(fluoro)methyl]sulfanyl-1-(3-methylphenyl)ethanone (CID 14144959) is 2-[dichloro(fluoro)methyl]sulfanyl-1-(3-methylphenyl)ethanone.
What is the SMILES notation for 2-[dichloro(fluoro)methyl]sulfanyl-1-(3-methylphenyl)ethanone?
The canonical SMILES for 2-[dichloro(fluoro)methyl]sulfanyl-1-(3-methylphenyl)ethanone is Cc1cccc(C(=O)CSC(F)(Cl)Cl)c1.
What is the InChIKey of 2-[dichloro(fluoro)methyl]sulfanyl-1-(3-methylphenyl)ethanone?
The InChIKey is BWLAXUJVVYSPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2FOS/c1-7-3-2-4-8(5-7)9(14)6-15-10(11,12)13/h2-5H,6H2,1H3.
What are the key properties of 2-[dichloro(fluoro)methyl]sulfanyl-1-(3-methylphenyl)ethanone?
2-[dichloro(fluoro)methyl]sulfanyl-1-(3-methylphenyl)ethanone has a molecular weight of 267.15 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dichloro(fluoro)methyl]sulfanyl-1-(3-methylphenyl)ethanone is sourced from PubChem (CID 14144959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).