1-(3-chloropropyl)-3-ethyl-5-(trifluoromethylsulfanyl)benzene

C12H14ClF3S — CID 166640920

IUPAC1-(3-chloropropyl)-3-ethyl-5-(trifluoromethylsulfanyl)benzene
SMILESCCc1cc(CCCCl)cc(SC(F)(F)F)c1
InChIInChI=1S/C12H14ClF3S/c1-2-9-6-10(4-3-5-13)8-11(7-9)17-12(14,15)16/h6-8H,2-5H2,1H3
InChIKeyLCCFWUAQLGIKEE-UHFFFAOYSA-N
MW282.76 g/mol
LogP5.03
Rot. Bonds5

About 1-(3-chloropropyl)-3-ethyl-5-(trifluoromethylsulfanyl)benzene

1-(3-chloropropyl)-3-ethyl-5-(trifluoromethylsulfanyl)benzene (PubChem CID 166640920) has the molecular formula C12H14ClF3S and a molecular weight of 282.76 g/mol. Its IUPAC name is 1-(3-chloropropyl)-3-ethyl-5-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-(3-chloropropyl)-3-ethyl-5-(trifluoromethylsulfanyl)benzene
PubChem CID166640920
Molecular FormulaC12H14ClF3S
Molecular Weight282.76 g/mol
Exact Mass282.05
IUPAC Name1-(3-chloropropyl)-3-ethyl-5-(trifluoromethylsulfanyl)benzene
SMILESCCc1cc(CCCCl)cc(SC(F)(F)F)c1
InChIInChI=1S/C12H14ClF3S/c1-2-9-6-10(4-3-5-13)8-11(7-9)17-12(14,15)16/h6-8H,2-5H2,1H3
InChIKeyLCCFWUAQLGIKEE-UHFFFAOYSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.76
LogP ≤ 55.03
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

1-(3-chloropropyl)-3-iodo-5-(trifluoromethylsulfanyl)benzene
CID 134638535
1-(3-chloropropyl)-3-ethyl-5-fluorobenzene
CID 118824600
1-chloro-3-(3-chloropropyl)-5-ethylbenzene
CID 170836776
1-bromo-3-(3-bromopropyl)-5-(trifluoromethylsulfanyl)benzene
CID 118847353
1-tert-butyl-3,5-bis(3-chloropropyl)benzene
CID 89314999
1-(3-chloropropyl)-2-fluoro-4-(trifluoromethylsulfanyl)benzene
CID 166641360
5-[3-methyl-5-(trifluoromethylsulfanyl)phenyl]pentan-2-amine
CID 123581851
2-(chloromethyl)-4-(3-chloropropyl)-1-(trifluoromethylsulfanyl)benzene
CID 134628678
3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanenitrile
CID 166641208
1,3,5-tris(4-chlorobutyl)benzene
CID 134887836
3-[3,5-bis(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 166641421
1-ethyl-3,5-di(tetradecyl)benzene
CID 91801932

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-3-ethyl-5-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-(3-chloropropyl)-3-ethyl-5-(trifluoromethylsulfanyl)benzene (CID 166640920) is 1-(3-chloropropyl)-3-ethyl-5-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-(3-chloropropyl)-3-ethyl-5-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-(3-chloropropyl)-3-ethyl-5-(trifluoromethylsulfanyl)benzene is CCc1cc(CCCCl)cc(SC(F)(F)F)c1.
What is the InChIKey of 1-(3-chloropropyl)-3-ethyl-5-(trifluoromethylsulfanyl)benzene?
The InChIKey is LCCFWUAQLGIKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3S/c1-2-9-6-10(4-3-5-13)8-11(7-9)17-12(14,15)16/h6-8H,2-5H2,1H3.
What are the key properties of 1-(3-chloropropyl)-3-ethyl-5-(trifluoromethylsulfanyl)benzene?
1-(3-chloropropyl)-3-ethyl-5-(trifluoromethylsulfanyl)benzene has a molecular weight of 282.76 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-3-ethyl-5-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 166640920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).