1-chloro-4-(4,4,4-trifluorobutylsulfanylmethyl)benzene

C11H12ClF3S — CID 86059258

IUPAC1-chloro-4-(4,4,4-trifluorobutylsulfanylmethyl)benzene
SMILESFC(F)(F)CCCSCc1ccc(Cl)cc1
InChIInChI=1S/C11H12ClF3S/c12-10-4-2-9(3-5-10)8-16-7-1-6-11(13,14)15/h2-5H,1,6-8H2
InChIKeyNWCZTYVLGZIONL-UHFFFAOYSA-N
MW268.73 g/mol
LogP4.92
Rot. Bonds5

About 1-chloro-4-(4,4,4-trifluorobutylsulfanylmethyl)benzene

1-chloro-4-(4,4,4-trifluorobutylsulfanylmethyl)benzene (PubChem CID 86059258) has the molecular formula C11H12ClF3S and a molecular weight of 268.73 g/mol. Its IUPAC name is 1-chloro-4-(4,4,4-trifluorobutylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(4,4,4-trifluorobutylsulfanylmethyl)benzene
PubChem CID86059258
Molecular FormulaC11H12ClF3S
Molecular Weight268.73 g/mol
Exact Mass268.03
IUPAC Name1-chloro-4-(4,4,4-trifluorobutylsulfanylmethyl)benzene
SMILESFC(F)(F)CCCSCc1ccc(Cl)cc1
InChIInChI=1S/C11H12ClF3S/c12-10-4-2-9(3-5-10)8-16-7-1-6-11(13,14)15/h2-5H,1,6-8H2
InChIKeyNWCZTYVLGZIONL-UHFFFAOYSA-N
XLogP4.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.73
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromobutylsulfanylmethyl)-4-chlorobenzene
CID 114790074
1-(trifluoromethylsulfanyl)-4-(3,3,3-trifluoropropylsulfanylmethyl)benzene
CID 86059227
4-[(4-chlorophenyl)methylsulfanyl]butanenitrile
CID 78789979
4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethylbutan-1-amine
CID 114790761
5-[(4-chlorophenyl)methylsulfanyl]-N'-hydroxy-2,2-dimethylpentanimidamide
CID 114790479
5-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine
CID 114792656
5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 114791822
4-[4-(4-chlorophenoxy)butylsulfanylmethyl]aniline
CID 94805115
1-(2-azidoethylsulfanylmethyl)-4-chlorobenzene
CID 114791406
ethyl 5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 114791726
1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-methylphenyl)thiourea
CID 100696249
1-(2-chlorophenyl)-3-[3-[(4-chlorophenyl)methylsulfanyl]propyl]thiourea
CID 100696342

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(4,4,4-trifluorobutylsulfanylmethyl)benzene?
The IUPAC name of 1-chloro-4-(4,4,4-trifluorobutylsulfanylmethyl)benzene (CID 86059258) is 1-chloro-4-(4,4,4-trifluorobutylsulfanylmethyl)benzene.
What is the SMILES notation for 1-chloro-4-(4,4,4-trifluorobutylsulfanylmethyl)benzene?
The canonical SMILES for 1-chloro-4-(4,4,4-trifluorobutylsulfanylmethyl)benzene is FC(F)(F)CCCSCc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(4,4,4-trifluorobutylsulfanylmethyl)benzene?
The InChIKey is NWCZTYVLGZIONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3S/c12-10-4-2-9(3-5-10)8-16-7-1-6-11(13,14)15/h2-5H,1,6-8H2.
What are the key properties of 1-chloro-4-(4,4,4-trifluorobutylsulfanylmethyl)benzene?
1-chloro-4-(4,4,4-trifluorobutylsulfanylmethyl)benzene has a molecular weight of 268.73 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(4,4,4-trifluorobutylsulfanylmethyl)benzene is sourced from PubChem (CID 86059258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).