1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethylsulfanyl)benzene

C13H12ClF3S — CID 20502151

IUPAC1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethylsulfanyl)benzene
SMILESCC(C)=C/C=C(\Cl)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H12ClF3S/c1-9(2)3-8-12(14)10-4-6-11(7-5-10)18-13(15,16)17/h3-8H,1-2H3/b12-8-
InChIKeyKMPOWVLBZCCWMY-WQLSENKSSA-N
MW292.75 g/mol
LogP5.84
Rot. Bonds3

About 1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethylsulfanyl)benzene

1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethylsulfanyl)benzene (PubChem CID 20502151) has the molecular formula C13H12ClF3S and a molecular weight of 292.75 g/mol. Its IUPAC name is 1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethylsulfanyl)benzene
PubChem CID20502151
Molecular FormulaC13H12ClF3S
Molecular Weight292.75 g/mol
Exact Mass292.03
IUPAC Name1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethylsulfanyl)benzene
SMILESCC(C)=C/C=C(\Cl)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H12ClF3S/c1-9(2)3-8-12(14)10-4-6-11(7-5-10)18-13(15,16)17/h3-8H,1-2H3/b12-8-
InChIKeyKMPOWVLBZCCWMY-WQLSENKSSA-N
XLogP5.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.75
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethyl)benzene
CID 88787675
1-prop-1-en-2-yl-4-(trifluoromethylsulfanyl)benzene
CID 67046987
2-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]prop-2-en-1-one
CID 146008520
1-(1-fluoroethenyl)-4-(trifluoromethylsulfanyl)benzene
CID 145093427
(4-fluorophenyl)-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 3021172
4-methyl-N'-[4-(trifluoromethylsulfanyl)benzoyl]benzohydrazide
CID 9086775
[2-oxo-2-[4-(trifluoromethylsulfanyl)phenyl]ethyl] acetate
CID 146008528
N-(2-acetamidoethyl)-4-(trifluoromethylsulfanyl)benzamide
CID 30598296
1-tert-butyl-4-(trifluoromethylsulfanyl)benzene
CID 138974007
(E)-2-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoic acid
CID 170873008
[4-(trifluoromethylsulfanyl)phenyl]carbamic acid
CID 146357026
1-methyl-4-(trifluoromethylsulfanyl)benzene;molecular fluorine;hydrofluoride
CID 167649765

Frequently Asked Questions

What is the IUPAC name of 1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethylsulfanyl)benzene (CID 20502151) is 1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethylsulfanyl)benzene is CC(C)=C/C=C(\Cl)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethylsulfanyl)benzene?
The InChIKey is KMPOWVLBZCCWMY-WQLSENKSSA-N. The full InChI is InChI=1S/C13H12ClF3S/c1-9(2)3-8-12(14)10-4-6-11(7-5-10)18-13(15,16)17/h3-8H,1-2H3/b12-8-.
What are the key properties of 1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethylsulfanyl)benzene?
1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethylsulfanyl)benzene has a molecular weight of 292.75 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z)-1-chloro-4-methylpenta-1,3-dienyl]-4-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 20502151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).