4-[2-[4-[2-(3,5-difluoro-4-methylphenyl)ethyl]-3-fluorophenyl]ethyl]benzenethiol

C23H21F3S — CID 163500023

IUPAC4-[2-[4-[2-(3,5-difluoro-4-methylphenyl)ethyl]-3-fluorophenyl]ethyl]benzenethiol
SMILESCc1c(F)cc(CCc2ccc(CCc3ccc(S)cc3)cc2F)cc1F
InChIInChI=1S/C23H21F3S/c1-15-21(24)13-18(14-22(15)25)5-9-19-8-4-17(12-23(19)26)3-2-16-6-10-20(27)11-7-16/h4,6-8,10-14,27H,2-3,5,9H2,1H3
InChIKeyCTXWRLBURAOHBR-UHFFFAOYSA-N
MW386.48 g/mol
LogP6.27
Rot. Bonds6

About 4-[2-[4-[2-(3,5-difluoro-4-methylphenyl)ethyl]-3-fluorophenyl]ethyl]benzenethiol

4-[2-[4-[2-(3,5-difluoro-4-methylphenyl)ethyl]-3-fluorophenyl]ethyl]benzenethiol (PubChem CID 163500023) has the molecular formula C23H21F3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 4-[2-[4-[2-(3,5-difluoro-4-methylphenyl)ethyl]-3-fluorophenyl]ethyl]benzenethiol.

Molecular Properties

Compound Name4-[2-[4-[2-(3,5-difluoro-4-methylphenyl)ethyl]-3-fluorophenyl]ethyl]benzenethiol
PubChem CID163500023
Molecular FormulaC23H21F3S
Molecular Weight386.48 g/mol
Exact Mass386.13
IUPAC Name4-[2-[4-[2-(3,5-difluoro-4-methylphenyl)ethyl]-3-fluorophenyl]ethyl]benzenethiol
SMILESCc1c(F)cc(CCc2ccc(CCc3ccc(S)cc3)cc2F)cc1F
InChIInChI=1S/C23H21F3S/c1-15-21(24)13-18(14-22(15)25)5-9-19-8-4-17(12-23(19)26)3-2-16-6-10-20(27)11-7-16/h4,6-8,10-14,27H,2-3,5,9H2,1H3
InChIKeyCTXWRLBURAOHBR-UHFFFAOYSA-N
XLogP6.27
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.48
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,2,3-trifluoro-5-[2-fluoro-4-[2-(2-fluoro-4-propylphenyl)ethyl]phenyl]benzene
CID 18513410
1,2-dichloro-4-[2-(2-fluoro-4-methylphenyl)ethyl]benzene
CID 164873635
2-[2-[4-[2-(3,5-difluoro-4-propoxyphenyl)ethyl]-3-fluorophenyl]ethyl]-1,3-difluoro-5-propylbenzene
CID 139758572
1,3-difluoro-5-[2-[4-iodo-3-(trifluoromethyl)phenyl]ethyl]-2-methylbenzene
CID 163549667
1-[2-(4-ethylcyclohexyl)ethyl]-2-fluoro-4-[2-(4-propylphenyl)ethyl]benzene
CID 172817862
2-(3,3-difluoroprop-1-enoxy)-1,3-difluoro-5-[2-(2-fluoro-4-propylphenyl)ethyl]benzene
CID 123803094
4-butoxy-1-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]ethyl]-2-fluorobenzene
CID 19008316
4-(2-bromoethyl)-2-fluoro-1-propylbenzene
CID 19988249
2-fluoro-1,3-dimethyl-4-[2-(4-propylphenyl)ethyl]benzene
CID 134237119
1-[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-2,3-difluoro-4-methylbenzene
CID 155148619
2-fluoro-4-(4-heptylphenyl)-1-[2-(4-propylphenyl)ethyl]benzene
CID 19906984
3-(3,5-difluoro-4-methylphenyl)propan-1-amine
CID 117280226

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(3,5-difluoro-4-methylphenyl)ethyl]-3-fluorophenyl]ethyl]benzenethiol?
The IUPAC name of 4-[2-[4-[2-(3,5-difluoro-4-methylphenyl)ethyl]-3-fluorophenyl]ethyl]benzenethiol (CID 163500023) is 4-[2-[4-[2-(3,5-difluoro-4-methylphenyl)ethyl]-3-fluorophenyl]ethyl]benzenethiol.
What is the SMILES notation for 4-[2-[4-[2-(3,5-difluoro-4-methylphenyl)ethyl]-3-fluorophenyl]ethyl]benzenethiol?
The canonical SMILES for 4-[2-[4-[2-(3,5-difluoro-4-methylphenyl)ethyl]-3-fluorophenyl]ethyl]benzenethiol is Cc1c(F)cc(CCc2ccc(CCc3ccc(S)cc3)cc2F)cc1F.
What is the InChIKey of 4-[2-[4-[2-(3,5-difluoro-4-methylphenyl)ethyl]-3-fluorophenyl]ethyl]benzenethiol?
The InChIKey is CTXWRLBURAOHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3S/c1-15-21(24)13-18(14-22(15)25)5-9-19-8-4-17(12-23(19)26)3-2-16-6-10-20(27)11-7-16/h4,6-8,10-14,27H,2-3,5,9H2,1H3.
What are the key properties of 4-[2-[4-[2-(3,5-difluoro-4-methylphenyl)ethyl]-3-fluorophenyl]ethyl]benzenethiol?
4-[2-[4-[2-(3,5-difluoro-4-methylphenyl)ethyl]-3-fluorophenyl]ethyl]benzenethiol has a molecular weight of 386.48 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(3,5-difluoro-4-methylphenyl)ethyl]-3-fluorophenyl]ethyl]benzenethiol is sourced from PubChem (CID 163500023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).