[4-(cyclohexylmethyl)phenyl]-fluoro-bis(4-methylphenyl)-λ4-sulfane

C27H31FS — CID 139924191

IUPAC[4-(cyclohexylmethyl)phenyl]-fluoro-bis(4-methylphenyl)-λ4-sulfane
SMILESCc1ccc(S(F)(c2ccc(C)cc2)c2ccc(CC3CCCCC3)cc2)cc1
InChIInChI=1S/C27H31FS/c1-21-8-14-25(15-9-21)29(28,26-16-10-22(2)11-17-26)27-18-12-24(13-19-27)20-23-6-4-3-5-7-23/h8-19,23H,3-7,20H2,1-2H3
InChIKeyBMNDXLQRYFYNIY-UHFFFAOYSA-N
MW406.61 g/mol
LogP8.59
Rot. Bonds5

About [4-(cyclohexylmethyl)phenyl]-fluoro-bis(4-methylphenyl)-λ4-sulfane

[4-(cyclohexylmethyl)phenyl]-fluoro-bis(4-methylphenyl)-λ4-sulfane (PubChem CID 139924191) has the molecular formula C27H31FS and a molecular weight of 406.61 g/mol. Its IUPAC name is [4-(cyclohexylmethyl)phenyl]-fluoro-bis(4-methylphenyl)-λ4-sulfane.

Molecular Properties

Compound Name[4-(cyclohexylmethyl)phenyl]-fluoro-bis(4-methylphenyl)-λ4-sulfane
PubChem CID139924191
Molecular FormulaC27H31FS
Molecular Weight406.61 g/mol
Exact Mass406.21
IUPAC Name[4-(cyclohexylmethyl)phenyl]-fluoro-bis(4-methylphenyl)-λ4-sulfane
SMILESCc1ccc(S(F)(c2ccc(C)cc2)c2ccc(CC3CCCCC3)cc2)cc1
InChIInChI=1S/C27H31FS/c1-21-8-14-25(15-9-21)29(28,26-16-10-22(2)11-17-26)27-18-12-24(13-19-27)20-23-6-4-3-5-7-23/h8-19,23H,3-7,20H2,1-2H3
InChIKeyBMNDXLQRYFYNIY-UHFFFAOYSA-N
XLogP8.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of [4-(cyclohexylmethyl)phenyl]-fluoro-bis(4-methylphenyl)-λ4-sulfane?
The IUPAC name of [4-(cyclohexylmethyl)phenyl]-fluoro-bis(4-methylphenyl)-λ4-sulfane (CID 139924191) is [4-(cyclohexylmethyl)phenyl]-fluoro-bis(4-methylphenyl)-λ4-sulfane.
What is the SMILES notation for [4-(cyclohexylmethyl)phenyl]-fluoro-bis(4-methylphenyl)-λ4-sulfane?
The canonical SMILES for [4-(cyclohexylmethyl)phenyl]-fluoro-bis(4-methylphenyl)-λ4-sulfane is Cc1ccc(S(F)(c2ccc(C)cc2)c2ccc(CC3CCCCC3)cc2)cc1.
What is the InChIKey of [4-(cyclohexylmethyl)phenyl]-fluoro-bis(4-methylphenyl)-λ4-sulfane?
The InChIKey is BMNDXLQRYFYNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FS/c1-21-8-14-25(15-9-21)29(28,26-16-10-22(2)11-17-26)27-18-12-24(13-19-27)20-23-6-4-3-5-7-23/h8-19,23H,3-7,20H2,1-2H3.
What are the key properties of [4-(cyclohexylmethyl)phenyl]-fluoro-bis(4-methylphenyl)-λ4-sulfane?
[4-(cyclohexylmethyl)phenyl]-fluoro-bis(4-methylphenyl)-λ4-sulfane has a molecular weight of 406.61 g/mol, XLogP of 8.59, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohexylmethyl)phenyl]-fluoro-bis(4-methylphenyl)-λ4-sulfane is sourced from PubChem (CID 139924191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).