1-(3-bromo-1-cyclohexylsulfanyl-2,2-difluorobut-3-enyl)-4-chlorobenzene

C16H18BrClF2S — CID 175301496

IUPAC1-(3-bromo-1-cyclohexylsulfanyl-2,2-difluorobut-3-enyl)-4-chlorobenzene
SMILESC=C(Br)C(F)(F)C(SC1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C16H18BrClF2S/c1-11(17)16(19,20)15(12-7-9-13(18)10-8-12)21-14-5-3-2-4-6-14/h7-10,14-15H,1-6H2
InChIKeyQGNRRWLBEKHQMR-UHFFFAOYSA-N
MW395.74 g/mol
LogP6.99
Rot. Bonds5

About 1-(3-bromo-1-cyclohexylsulfanyl-2,2-difluorobut-3-enyl)-4-chlorobenzene

1-(3-bromo-1-cyclohexylsulfanyl-2,2-difluorobut-3-enyl)-4-chlorobenzene (PubChem CID 175301496) has the molecular formula C16H18BrClF2S and a molecular weight of 395.74 g/mol. Its IUPAC name is 1-(3-bromo-1-cyclohexylsulfanyl-2,2-difluorobut-3-enyl)-4-chlorobenzene.

Molecular Properties

Compound Name1-(3-bromo-1-cyclohexylsulfanyl-2,2-difluorobut-3-enyl)-4-chlorobenzene
PubChem CID175301496
Molecular FormulaC16H18BrClF2S
Molecular Weight395.74 g/mol
Exact Mass394.00
IUPAC Name1-(3-bromo-1-cyclohexylsulfanyl-2,2-difluorobut-3-enyl)-4-chlorobenzene
SMILESC=C(Br)C(F)(F)C(SC1CCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C16H18BrClF2S/c1-11(17)16(19,20)15(12-7-9-13(18)10-8-12)21-14-5-3-2-4-6-14/h7-10,14-15H,1-6H2
InChIKeyQGNRRWLBEKHQMR-UHFFFAOYSA-N
XLogP6.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.74
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-1-cyclohexylsulfanyl-2,2-difluorobut-3-enyl)-4-chlorobenzene?
The IUPAC name of 1-(3-bromo-1-cyclohexylsulfanyl-2,2-difluorobut-3-enyl)-4-chlorobenzene (CID 175301496) is 1-(3-bromo-1-cyclohexylsulfanyl-2,2-difluorobut-3-enyl)-4-chlorobenzene.
What is the SMILES notation for 1-(3-bromo-1-cyclohexylsulfanyl-2,2-difluorobut-3-enyl)-4-chlorobenzene?
The canonical SMILES for 1-(3-bromo-1-cyclohexylsulfanyl-2,2-difluorobut-3-enyl)-4-chlorobenzene is C=C(Br)C(F)(F)C(SC1CCCCC1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(3-bromo-1-cyclohexylsulfanyl-2,2-difluorobut-3-enyl)-4-chlorobenzene?
The InChIKey is QGNRRWLBEKHQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClF2S/c1-11(17)16(19,20)15(12-7-9-13(18)10-8-12)21-14-5-3-2-4-6-14/h7-10,14-15H,1-6H2.
What are the key properties of 1-(3-bromo-1-cyclohexylsulfanyl-2,2-difluorobut-3-enyl)-4-chlorobenzene?
1-(3-bromo-1-cyclohexylsulfanyl-2,2-difluorobut-3-enyl)-4-chlorobenzene has a molecular weight of 395.74 g/mol, XLogP of 6.99, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-1-cyclohexylsulfanyl-2,2-difluorobut-3-enyl)-4-chlorobenzene is sourced from PubChem (CID 175301496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).