1-chloro-3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propan-2-one

C10H7ClF3IOS — CID 170836877

IUPAC1-chloro-3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESO=C(CCl)Cc1ccc(I)cc1SC(F)(F)F
InChIInChI=1S/C10H7ClF3IOS/c11-5-8(16)3-6-1-2-7(15)4-9(6)17-10(12,13)14/h1-2,4H,3,5H2
InChIKeyLPJRVHKSVHPPCF-UHFFFAOYSA-N
MW394.58 g/mol
LogP4.25
Rot. Bonds4

About 1-chloro-3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propan-2-one

1-chloro-3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propan-2-one (PubChem CID 170836877) has the molecular formula C10H7ClF3IOS and a molecular weight of 394.58 g/mol. Its IUPAC name is 1-chloro-3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-chloro-3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
PubChem CID170836877
Molecular FormulaC10H7ClF3IOS
Molecular Weight394.58 g/mol
Exact Mass393.89
IUPAC Name1-chloro-3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propan-2-one
SMILESO=C(CCl)Cc1ccc(I)cc1SC(F)(F)F
InChIInChI=1S/C10H7ClF3IOS/c11-5-8(16)3-6-1-2-7(15)4-9(6)17-10(12,13)14/h1-2,4H,3,5H2
InChIKeyLPJRVHKSVHPPCF-UHFFFAOYSA-N
XLogP4.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2,6-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
CID 166641228
1-chloro-3-[2-(trifluoromethyl)-3-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836565
1-chloro-3-[2-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836532
methyl 3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propanoate
CID 134638610
1-chloro-3-[2-(trifluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836594
1-[3-amino-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
CID 118832405
1-chloro-3-(4-iodo-2-methoxyphenyl)propan-2-one
CID 170836844
1-[3,5-bis(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
CID 166641207
1-chloro-3-[2-nitro-6-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836748
1-[5-iodo-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166640843
4-iodo-2-(trifluoromethyl)-1-(trifluoromethylsulfanyl)benzene
CID 75530182
1-chloro-3-[2-ethoxy-6-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836617

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The IUPAC name of 1-chloro-3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propan-2-one (CID 170836877) is 1-chloro-3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propan-2-one.
What is the SMILES notation for 1-chloro-3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The canonical SMILES for 1-chloro-3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propan-2-one is O=C(CCl)Cc1ccc(I)cc1SC(F)(F)F.
What is the InChIKey of 1-chloro-3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propan-2-one?
The InChIKey is LPJRVHKSVHPPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3IOS/c11-5-8(16)3-6-1-2-7(15)4-9(6)17-10(12,13)14/h1-2,4H,3,5H2.
What are the key properties of 1-chloro-3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propan-2-one?
1-chloro-3-[4-iodo-2-(trifluoromethylsulfanyl)phenyl]propan-2-one has a molecular weight of 394.58 g/mol, XLogP of 4.25, 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-iodo-2-(trifluoromethylsulfanyl)phenyl]propan-2-one is sourced from PubChem (CID 170836877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).