1-(difluoromethylsulfanyl)-4-[(E)-6-methylhept-4-en-2-yl]benzene

C15H20F2S — CID 126626300

IUPAC1-(difluoromethylsulfanyl)-4-[(E)-6-methylhept-4-en-2-yl]benzene
SMILESCC(C)/C=C/CC(C)c1ccc(SC(F)F)cc1
InChIInChI=1S/C15H20F2S/c1-11(2)5-4-6-12(3)13-7-9-14(10-8-13)18-15(16)17/h4-5,7-12,15H,6H2,1-3H3/b5-4+
InChIKeyXYNRVWACTWNBPB-SNAWJCMRSA-N
MW270.39 g/mol
LogP5.71
Rot. Bonds6

About 1-(difluoromethylsulfanyl)-4-[(E)-6-methylhept-4-en-2-yl]benzene

1-(difluoromethylsulfanyl)-4-[(E)-6-methylhept-4-en-2-yl]benzene (PubChem CID 126626300) has the molecular formula C15H20F2S and a molecular weight of 270.39 g/mol. Its IUPAC name is 1-(difluoromethylsulfanyl)-4-[(E)-6-methylhept-4-en-2-yl]benzene.

Molecular Properties

Compound Name1-(difluoromethylsulfanyl)-4-[(E)-6-methylhept-4-en-2-yl]benzene
PubChem CID126626300
Molecular FormulaC15H20F2S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Name1-(difluoromethylsulfanyl)-4-[(E)-6-methylhept-4-en-2-yl]benzene
SMILESCC(C)/C=C/CC(C)c1ccc(SC(F)F)cc1
InChIInChI=1S/C15H20F2S/c1-11(2)5-4-6-12(3)13-7-9-14(10-8-13)18-15(16)17/h4-5,7-12,15H,6H2,1-3H3/b5-4+
InChIKeyXYNRVWACTWNBPB-SNAWJCMRSA-N
XLogP5.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.39
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methylsulfanyl-4-[(E,2S)-5-phenylpent-4-en-2-yl]benzene
CID 135060945
1-[4-[4-(difluoromethylsulfanyl)phenyl]phenyl]ethanamine
CID 61034381
(2R)-2-[[(1R)-1-[4-(difluoromethylsulfanyl)phenyl]ethyl]amino]propan-1-ol
CID 97323095
1-tert-butyl-4-[fluoro(fluoro)methyl]sulfanylbenzene
CID 172516417
(Z)-1-(4-bromophenyl)-5-methylhex-3-en-1-ol
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4-(difluoromethylsulfanyl)-N-[1-(4-methoxyphenyl)ethyl]aniline
CID 43673145
1-(chloromethyl)-4-(difluoromethylsulfanyl)benzene
CID 14674272
(E,6R)-2-methyl-6-(4-methylphenyl)hept-3-en-2-ol
CID 162868571
2-(4-butan-2-ylphenyl)sulfanylpropanoic acid
CID 116852395
2-fluoro-2-(4-propan-2-ylsulfanylphenyl)ethanamine
CID 105425831
1-butan-2-yl-4-methylsulfanylbenzene;ethane
CID 143774583
1-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methylpropyl)guanidine
CID 55068551

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethylsulfanyl)-4-[(E)-6-methylhept-4-en-2-yl]benzene?
The IUPAC name of 1-(difluoromethylsulfanyl)-4-[(E)-6-methylhept-4-en-2-yl]benzene (CID 126626300) is 1-(difluoromethylsulfanyl)-4-[(E)-6-methylhept-4-en-2-yl]benzene.
What is the SMILES notation for 1-(difluoromethylsulfanyl)-4-[(E)-6-methylhept-4-en-2-yl]benzene?
The canonical SMILES for 1-(difluoromethylsulfanyl)-4-[(E)-6-methylhept-4-en-2-yl]benzene is CC(C)/C=C/CC(C)c1ccc(SC(F)F)cc1.
What is the InChIKey of 1-(difluoromethylsulfanyl)-4-[(E)-6-methylhept-4-en-2-yl]benzene?
The InChIKey is XYNRVWACTWNBPB-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H20F2S/c1-11(2)5-4-6-12(3)13-7-9-14(10-8-13)18-15(16)17/h4-5,7-12,15H,6H2,1-3H3/b5-4+.
What are the key properties of 1-(difluoromethylsulfanyl)-4-[(E)-6-methylhept-4-en-2-yl]benzene?
1-(difluoromethylsulfanyl)-4-[(E)-6-methylhept-4-en-2-yl]benzene has a molecular weight of 270.39 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethylsulfanyl)-4-[(E)-6-methylhept-4-en-2-yl]benzene is sourced from PubChem (CID 126626300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).