4-chloro-1-[(3,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzene

C13H8ClF3S — CID 91657414

IUPAC4-chloro-1-[(3,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzene
SMILESFc1ccc(SCc2ccc(Cl)cc2F)cc1F
InChIInChI=1S/C13H8ClF3S/c14-9-2-1-8(12(16)5-9)7-18-10-3-4-11(15)13(17)6-10/h1-6H,7H2
InChIKeyRKBMRLMPMKOCNW-UHFFFAOYSA-N
MW288.72 g/mol
LogP5.05
Rot. Bonds3

About 4-chloro-1-[(3,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzene

4-chloro-1-[(3,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzene (PubChem CID 91657414) has the molecular formula C13H8ClF3S and a molecular weight of 288.72 g/mol. Its IUPAC name is 4-chloro-1-[(3,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzene.

Molecular Properties

Compound Name4-chloro-1-[(3,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzene
PubChem CID91657414
Molecular FormulaC13H8ClF3S
Molecular Weight288.72 g/mol
Exact Mass288.00
IUPAC Name4-chloro-1-[(3,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzene
SMILESFc1ccc(SCc2ccc(Cl)cc2F)cc1F
InChIInChI=1S/C13H8ClF3S/c14-9-2-1-8(12(16)5-9)7-18-10-3-4-11(15)13(17)6-10/h1-6H,7H2
InChIKeyRKBMRLMPMKOCNW-UHFFFAOYSA-N
XLogP5.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.72
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-chloro-2-fluoro-1-[(4-fluorophenyl)sulfanylmethyl]benzene
CID 91656407
[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methanamine
CID 114859715
3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-5-fluoroaniline
CID 114849718
3-chloro-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid
CID 102670294
4-bromo-1-[(3-chlorophenyl)sulfanylmethyl]-2-fluorobenzene
CID 63458635
N-[[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 114859726
4-[(3,4-difluorophenyl)sulfanylmethyl]-3-fluorobenzenecarboximidamide
CID 43345183
4-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]pyridine
CID 79245162
1-chloro-2-fluoro-4-[(2-fluorophenyl)methylsulfanyl]benzene
CID 91658064
[4-[(3-chlorophenyl)sulfanylmethyl]-3-fluorophenyl]methanamine
CID 62645603
1-chloro-3-[(2,4-difluorophenyl)methylsulfanyl]-5-fluorobenzene
CID 91657426
1-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene
CID 43350570

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(3,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzene?
The IUPAC name of 4-chloro-1-[(3,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzene (CID 91657414) is 4-chloro-1-[(3,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzene.
What is the SMILES notation for 4-chloro-1-[(3,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzene?
The canonical SMILES for 4-chloro-1-[(3,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzene is Fc1ccc(SCc2ccc(Cl)cc2F)cc1F.
What is the InChIKey of 4-chloro-1-[(3,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzene?
The InChIKey is RKBMRLMPMKOCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3S/c14-9-2-1-8(12(16)5-9)7-18-10-3-4-11(15)13(17)6-10/h1-6H,7H2.
What are the key properties of 4-chloro-1-[(3,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzene?
4-chloro-1-[(3,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzene has a molecular weight of 288.72 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(3,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzene is sourced from PubChem (CID 91657414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).