1-[(3,4-difluorophenyl)methylsulfanyl]-3,5-difluorobenzene

C13H8F4S — CID 91655670

IUPAC1-[(3,4-difluorophenyl)methylsulfanyl]-3,5-difluorobenzene
SMILESFc1cc(F)cc(SCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C13H8F4S/c14-9-4-10(15)6-11(5-9)18-7-8-1-2-12(16)13(17)3-8/h1-6H,7H2
InChIKeyIBNPPCAGRMHREQ-UHFFFAOYSA-N
MW272.27 g/mol
LogP4.54
Rot. Bonds3

About 1-[(3,4-difluorophenyl)methylsulfanyl]-3,5-difluorobenzene

1-[(3,4-difluorophenyl)methylsulfanyl]-3,5-difluorobenzene (PubChem CID 91655670) has the molecular formula C13H8F4S and a molecular weight of 272.27 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methylsulfanyl]-3,5-difluorobenzene.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methylsulfanyl]-3,5-difluorobenzene
PubChem CID91655670
Molecular FormulaC13H8F4S
Molecular Weight272.27 g/mol
Exact Mass272.03
IUPAC Name1-[(3,4-difluorophenyl)methylsulfanyl]-3,5-difluorobenzene
SMILESFc1cc(F)cc(SCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C13H8F4S/c14-9-4-10(15)6-11(5-9)18-7-8-1-2-12(16)13(17)3-8/h1-6H,7H2
InChIKeyIBNPPCAGRMHREQ-UHFFFAOYSA-N
XLogP4.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,2-difluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzene
CID 91657909
4-[(3,4-difluorophenyl)methylsulfanyl]-2-fluoroaniline
CID 82918266
4-[(3,4-difluorophenyl)methylsulfanyl]benzaldehyde
CID 113384650
1,2-difluoro-4-(methylsulfanylmethyl)benzene
CID 89093376
1-chloro-4-[(3-fluorophenyl)sulfanylmethyl]benzene
CID 91657412
1-fluoro-3-[(3-fluorophenyl)methylsulfanyl]benzene
CID 91656520
1-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3,5-dichlorobenzene
CID 112736331
2-chloro-4-[(4-chlorophenyl)sulfanylmethyl]-1-fluorobenzene
CID 91657109
4-[(3,4-difluorophenyl)sulfanylmethyl]benzonitrile
CID 43236041
3-[(3-aminophenyl)methylsulfanyl]-5-fluoroaniline
CID 113274192
1-chloro-3-[(2,4-difluorophenyl)methylsulfanyl]-5-fluorobenzene
CID 91657426
4-[(3,4-difluorophenyl)methylsulfanyl]pyridine-2-carbothioamide
CID 3003022

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methylsulfanyl]-3,5-difluorobenzene?
The IUPAC name of 1-[(3,4-difluorophenyl)methylsulfanyl]-3,5-difluorobenzene (CID 91655670) is 1-[(3,4-difluorophenyl)methylsulfanyl]-3,5-difluorobenzene.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methylsulfanyl]-3,5-difluorobenzene?
The canonical SMILES for 1-[(3,4-difluorophenyl)methylsulfanyl]-3,5-difluorobenzene is Fc1cc(F)cc(SCc2ccc(F)c(F)c2)c1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methylsulfanyl]-3,5-difluorobenzene?
The InChIKey is IBNPPCAGRMHREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F4S/c14-9-4-10(15)6-11(5-9)18-7-8-1-2-12(16)13(17)3-8/h1-6H,7H2.
What are the key properties of 1-[(3,4-difluorophenyl)methylsulfanyl]-3,5-difluorobenzene?
1-[(3,4-difluorophenyl)methylsulfanyl]-3,5-difluorobenzene has a molecular weight of 272.27 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methylsulfanyl]-3,5-difluorobenzene is sourced from PubChem (CID 91655670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).