1-chloro-4-[2-(chloromethyl)-4-(trifluoromethylsulfanyl)butyl]benzene

C12H13Cl2F3S — CID 116627941

IUPAC1-chloro-4-[2-(chloromethyl)-4-(trifluoromethylsulfanyl)butyl]benzene
SMILESFC(F)(F)SCCC(CCl)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H13Cl2F3S/c13-8-10(5-6-18-12(15,16)17)7-9-1-3-11(14)4-2-9/h1-4,10H,5-8H2
InChIKeyYTAGMOAQPKTSQW-UHFFFAOYSA-N
MW317.20 g/mol
LogP5.38
Rot. Bonds6

About 1-chloro-4-[2-(chloromethyl)-4-(trifluoromethylsulfanyl)butyl]benzene

1-chloro-4-[2-(chloromethyl)-4-(trifluoromethylsulfanyl)butyl]benzene (PubChem CID 116627941) has the molecular formula C12H13Cl2F3S and a molecular weight of 317.20 g/mol. Its IUPAC name is 1-chloro-4-[2-(chloromethyl)-4-(trifluoromethylsulfanyl)butyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[2-(chloromethyl)-4-(trifluoromethylsulfanyl)butyl]benzene
PubChem CID116627941
Molecular FormulaC12H13Cl2F3S
Molecular Weight317.20 g/mol
Exact Mass316.01
IUPAC Name1-chloro-4-[2-(chloromethyl)-4-(trifluoromethylsulfanyl)butyl]benzene
SMILESFC(F)(F)SCCC(CCl)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H13Cl2F3S/c13-8-10(5-6-18-12(15,16)17)7-9-1-3-11(14)4-2-9/h1-4,10H,5-8H2
InChIKeyYTAGMOAQPKTSQW-UHFFFAOYSA-N
XLogP5.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.20
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-ol
CID 116627893
2-[(4-chlorophenyl)methyl]-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617633
1-(4-chlorophenyl)-4-(trifluoromethylsulfanyl)butan-2-amine
CID 116627770
3-(chloromethyl)-1-(trifluoromethylsulfanyl)pentane
CID 116627937
1-chloro-4-[2-(chloromethyl)octyl]benzene
CID 66034614
5-[3-(chloromethyl)-4-(4-chlorophenyl)butyl]-1-methylpyrazole
CID 103018288
1-chloro-4-[2-(chloromethyl)-4-ethyloctyl]benzene
CID 66035269
1-bromo-3-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-5-fluorobenzene
CID 79711318
(2S)-3-(4-chlorophenyl)-1,1,1-trifluoropropan-2-ol
CID 94905407
4-[2-(chloromethyl)pentyl]-1,2-difluorobenzene
CID 82934974
1-chloro-4-[1-chloro-3-[4-(trifluoromethyl)phenyl]propan-2-yl]benzene
CID 79433390
2-(4-chlorophenyl)-N-propyl-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617850

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[2-(chloromethyl)-4-(trifluoromethylsulfanyl)butyl]benzene?
The IUPAC name of 1-chloro-4-[2-(chloromethyl)-4-(trifluoromethylsulfanyl)butyl]benzene (CID 116627941) is 1-chloro-4-[2-(chloromethyl)-4-(trifluoromethylsulfanyl)butyl]benzene.
What is the SMILES notation for 1-chloro-4-[2-(chloromethyl)-4-(trifluoromethylsulfanyl)butyl]benzene?
The canonical SMILES for 1-chloro-4-[2-(chloromethyl)-4-(trifluoromethylsulfanyl)butyl]benzene is FC(F)(F)SCCC(CCl)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[2-(chloromethyl)-4-(trifluoromethylsulfanyl)butyl]benzene?
The InChIKey is YTAGMOAQPKTSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2F3S/c13-8-10(5-6-18-12(15,16)17)7-9-1-3-11(14)4-2-9/h1-4,10H,5-8H2.
What are the key properties of 1-chloro-4-[2-(chloromethyl)-4-(trifluoromethylsulfanyl)butyl]benzene?
1-chloro-4-[2-(chloromethyl)-4-(trifluoromethylsulfanyl)butyl]benzene has a molecular weight of 317.20 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[2-(chloromethyl)-4-(trifluoromethylsulfanyl)butyl]benzene is sourced from PubChem (CID 116627941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).