1,3-dichloro-2-[(E)-3,3,3-trifluoro-2-(3-methylphenyl)prop-1-enyl]sulfanylbenzene

C16H11Cl2F3S — CID 11537837

IUPAC1,3-dichloro-2-[(E)-3,3,3-trifluoro-2-(3-methylphenyl)prop-1-enyl]sulfanylbenzene
SMILESCc1cccc(/C(=C\Sc2c(Cl)cccc2Cl)C(F)(F)F)c1
InChIInChI=1S/C16H11Cl2F3S/c1-10-4-2-5-11(8-10)12(16(19,20)21)9-22-15-13(17)6-3-7-14(15)18/h2-9H,1H3/b12-9+
InChIKeyRSKQJDZBMDSEKV-FMIVXFBMSA-N
MW363.23 g/mol
LogP7.00
Rot. Bonds3

About 1,3-dichloro-2-[(E)-3,3,3-trifluoro-2-(3-methylphenyl)prop-1-enyl]sulfanylbenzene

1,3-dichloro-2-[(E)-3,3,3-trifluoro-2-(3-methylphenyl)prop-1-enyl]sulfanylbenzene (PubChem CID 11537837) has the molecular formula C16H11Cl2F3S and a molecular weight of 363.23 g/mol. Its IUPAC name is 1,3-dichloro-2-[(E)-3,3,3-trifluoro-2-(3-methylphenyl)prop-1-enyl]sulfanylbenzene.

Molecular Properties

Compound Name1,3-dichloro-2-[(E)-3,3,3-trifluoro-2-(3-methylphenyl)prop-1-enyl]sulfanylbenzene
PubChem CID11537837
Molecular FormulaC16H11Cl2F3S
Molecular Weight363.23 g/mol
Exact Mass361.99
IUPAC Name1,3-dichloro-2-[(E)-3,3,3-trifluoro-2-(3-methylphenyl)prop-1-enyl]sulfanylbenzene
SMILESCc1cccc(/C(=C\Sc2c(Cl)cccc2Cl)C(F)(F)F)c1
InChIInChI=1S/C16H11Cl2F3S/c1-10-4-2-5-11(8-10)12(16(19,20)21)9-22-15-13(17)6-3-7-14(15)18/h2-9H,1H3/b12-9+
InChIKeyRSKQJDZBMDSEKV-FMIVXFBMSA-N
XLogP7.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.23
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(2,6-Dichlorophenyl)methylsulfanyl]-3,5-bis(trifluoromethyl)benzene
CID 2807415
1,3,5-Trichloro-2-[(4-fluorophenyl)methylsulfanyl]benzene
CID 134954516
1-chloro-4-[[(E)-3,3,3-trifluoro-2-(3-methylphenyl)prop-1-enyl]sulfanylmethyl]benzene
CID 101766109
1-chloro-4-[(E)-3,3,3-trifluoro-2-(4-methylphenyl)prop-1-enyl]sulfanylbenzene
CID 101766112
3-Chloro-2-phenylmethylthio-(1-fluoroethyl)benzene
CID 19912243
[3-(2,6-Dichloro-4-trifluoromethylphenyl)phenyl]isopropyl sulfide
CID 22170936
1-(2,6-Dichlorophenyl)sulfanyl-3,5-bis(trifluoromethyl)benzene
CID 58715684
1,3-Dichloro-2-[2-(trifluoromethyl)phenyl]sulfanylbenzene
CID 58715690
2-[1-[(4-Chlorophenyl)thio]pentyl]-1,4-difluorobenzene
CID 59750905
1,3-Dichloro-5-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylbenzene
CID 90369429
2,4-Dichloro-1-[[phenyl-[3-(trifluoromethyl)phenyl]methyl]sulfanylmethyl]benzene
CID 91403989
1-[(Z)-1-(benzenesulfinyl)-3,3,3-trifluoroprop-1-en-2-yl]-3,5-dichlorobenzene
CID 118270384

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-[(E)-3,3,3-trifluoro-2-(3-methylphenyl)prop-1-enyl]sulfanylbenzene?
The IUPAC name of 1,3-dichloro-2-[(E)-3,3,3-trifluoro-2-(3-methylphenyl)prop-1-enyl]sulfanylbenzene (CID 11537837) is 1,3-dichloro-2-[(E)-3,3,3-trifluoro-2-(3-methylphenyl)prop-1-enyl]sulfanylbenzene.
What is the SMILES notation for 1,3-dichloro-2-[(E)-3,3,3-trifluoro-2-(3-methylphenyl)prop-1-enyl]sulfanylbenzene?
The canonical SMILES for 1,3-dichloro-2-[(E)-3,3,3-trifluoro-2-(3-methylphenyl)prop-1-enyl]sulfanylbenzene is Cc1cccc(/C(=C\Sc2c(Cl)cccc2Cl)C(F)(F)F)c1.
What is the InChIKey of 1,3-dichloro-2-[(E)-3,3,3-trifluoro-2-(3-methylphenyl)prop-1-enyl]sulfanylbenzene?
The InChIKey is RSKQJDZBMDSEKV-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H11Cl2F3S/c1-10-4-2-5-11(8-10)12(16(19,20)21)9-22-15-13(17)6-3-7-14(15)18/h2-9H,1H3/b12-9+.
What are the key properties of 1,3-dichloro-2-[(E)-3,3,3-trifluoro-2-(3-methylphenyl)prop-1-enyl]sulfanylbenzene?
1,3-dichloro-2-[(E)-3,3,3-trifluoro-2-(3-methylphenyl)prop-1-enyl]sulfanylbenzene has a molecular weight of 363.23 g/mol, XLogP of 7.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-[(E)-3,3,3-trifluoro-2-(3-methylphenyl)prop-1-enyl]sulfanylbenzene is sourced from PubChem (CID 11537837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).