1-benzylsulfanyl-3-(4-fluorophenyl)-5-methylbenzene

C20H17FS — CID 139249065

IUPAC1-benzylsulfanyl-3-(4-fluorophenyl)-5-methylbenzene
SMILESCc1cc(SCc2ccccc2)cc(-c2ccc(F)cc2)c1
InChIInChI=1S/C20H17FS/c1-15-11-18(17-7-9-19(21)10-8-17)13-20(12-15)22-14-16-5-3-2-4-6-16/h2-13H,14H2,1H3
InChIKeySMTRXYXCPAPMBV-UHFFFAOYSA-N
MW308.42 g/mol
LogP6.09
Rot. Bonds4

About 1-benzylsulfanyl-3-(4-fluorophenyl)-5-methylbenzene

1-benzylsulfanyl-3-(4-fluorophenyl)-5-methylbenzene (PubChem CID 139249065) has the molecular formula C20H17FS and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-benzylsulfanyl-3-(4-fluorophenyl)-5-methylbenzene.

Molecular Properties

Compound Name1-benzylsulfanyl-3-(4-fluorophenyl)-5-methylbenzene
PubChem CID139249065
Molecular FormulaC20H17FS
Molecular Weight308.42 g/mol
Exact Mass308.10
IUPAC Name1-benzylsulfanyl-3-(4-fluorophenyl)-5-methylbenzene
SMILESCc1cc(SCc2ccccc2)cc(-c2ccc(F)cc2)c1
InChIInChI=1S/C20H17FS/c1-15-11-18(17-7-9-19(21)10-8-17)13-20(12-15)22-14-16-5-3-2-4-6-16/h2-13H,14H2,1H3
InChIKeySMTRXYXCPAPMBV-UHFFFAOYSA-N
XLogP6.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.42
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanyl-3-(4-fluorophenyl)-5-methylbenzene?
The IUPAC name of 1-benzylsulfanyl-3-(4-fluorophenyl)-5-methylbenzene (CID 139249065) is 1-benzylsulfanyl-3-(4-fluorophenyl)-5-methylbenzene.
What is the SMILES notation for 1-benzylsulfanyl-3-(4-fluorophenyl)-5-methylbenzene?
The canonical SMILES for 1-benzylsulfanyl-3-(4-fluorophenyl)-5-methylbenzene is Cc1cc(SCc2ccccc2)cc(-c2ccc(F)cc2)c1.
What is the InChIKey of 1-benzylsulfanyl-3-(4-fluorophenyl)-5-methylbenzene?
The InChIKey is SMTRXYXCPAPMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FS/c1-15-11-18(17-7-9-19(21)10-8-17)13-20(12-15)22-14-16-5-3-2-4-6-16/h2-13H,14H2,1H3.
What are the key properties of 1-benzylsulfanyl-3-(4-fluorophenyl)-5-methylbenzene?
1-benzylsulfanyl-3-(4-fluorophenyl)-5-methylbenzene has a molecular weight of 308.42 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyl-3-(4-fluorophenyl)-5-methylbenzene is sourced from PubChem (CID 139249065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).