2-benzylsulfanyl-1-chloro-3-(1-fluoroethyl)benzene

C15H14ClFS — CID 19912243

IUPAC2-benzylsulfanyl-1-chloro-3-(1-fluoroethyl)benzene
SMILESCC(F)c1cccc(Cl)c1SCc1ccccc1
InChIInChI=1S/C15H14ClFS/c1-11(17)13-8-5-9-14(16)15(13)18-10-12-6-3-2-4-7-12/h2-9,11H,10H2,1H3
InChIKeyRPBWNWPYMDLFCX-UHFFFAOYSA-N
MW280.80 g/mol
LogP5.66
Rot. Bonds4

About 2-benzylsulfanyl-1-chloro-3-(1-fluoroethyl)benzene

2-benzylsulfanyl-1-chloro-3-(1-fluoroethyl)benzene (PubChem CID 19912243) has the molecular formula C15H14ClFS and a molecular weight of 280.80 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-chloro-3-(1-fluoroethyl)benzene.

Molecular Properties

Compound Name2-benzylsulfanyl-1-chloro-3-(1-fluoroethyl)benzene
PubChem CID19912243
Molecular FormulaC15H14ClFS
Molecular Weight280.80 g/mol
Exact Mass280.05
IUPAC Name2-benzylsulfanyl-1-chloro-3-(1-fluoroethyl)benzene
SMILESCC(F)c1cccc(Cl)c1SCc1ccccc1
InChIInChI=1S/C15H14ClFS/c1-11(17)13-8-5-9-14(16)15(13)18-10-12-6-3-2-4-7-12/h2-9,11H,10H2,1H3
InChIKeyRPBWNWPYMDLFCX-UHFFFAOYSA-N
XLogP5.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.80
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-chloro-3-(1-fluoroethyl)benzene?
The IUPAC name of 2-benzylsulfanyl-1-chloro-3-(1-fluoroethyl)benzene (CID 19912243) is 2-benzylsulfanyl-1-chloro-3-(1-fluoroethyl)benzene.
What is the SMILES notation for 2-benzylsulfanyl-1-chloro-3-(1-fluoroethyl)benzene?
The canonical SMILES for 2-benzylsulfanyl-1-chloro-3-(1-fluoroethyl)benzene is CC(F)c1cccc(Cl)c1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-1-chloro-3-(1-fluoroethyl)benzene?
The InChIKey is RPBWNWPYMDLFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFS/c1-11(17)13-8-5-9-14(16)15(13)18-10-12-6-3-2-4-7-12/h2-9,11H,10H2,1H3.
What are the key properties of 2-benzylsulfanyl-1-chloro-3-(1-fluoroethyl)benzene?
2-benzylsulfanyl-1-chloro-3-(1-fluoroethyl)benzene has a molecular weight of 280.80 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-chloro-3-(1-fluoroethyl)benzene is sourced from PubChem (CID 19912243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).