1-butyl-4-[[4-(4-butylcyclohexyl)phenyl]sulfanylmethyl]benzene

C27H38S — CID 54025761

IUPAC1-butyl-4-[[4-(4-butylcyclohexyl)phenyl]sulfanylmethyl]benzene
SMILESCCCCc1ccc(CSc2ccc(C3CCC(CCCC)CC3)cc2)cc1
InChIInChI=1S/C27H38S/c1-3-5-7-22-9-11-24(12-10-22)21-28-27-19-17-26(18-20-27)25-15-13-23(14-16-25)8-6-4-2/h9-12,17-20,23,25H,3-8,13-16,21H2,1-2H3
InChIKeyLCBBXWWUVGHMAW-UHFFFAOYSA-N
MW394.67 g/mol
LogP8.79
Rot. Bonds10

About 1-butyl-4-[[4-(4-butylcyclohexyl)phenyl]sulfanylmethyl]benzene

1-butyl-4-[[4-(4-butylcyclohexyl)phenyl]sulfanylmethyl]benzene (PubChem CID 54025761) has the molecular formula C27H38S and a molecular weight of 394.67 g/mol. Its IUPAC name is 1-butyl-4-[[4-(4-butylcyclohexyl)phenyl]sulfanylmethyl]benzene.

Molecular Properties

Compound Name1-butyl-4-[[4-(4-butylcyclohexyl)phenyl]sulfanylmethyl]benzene
PubChem CID54025761
Molecular FormulaC27H38S
Molecular Weight394.67 g/mol
Exact Mass394.27
IUPAC Name1-butyl-4-[[4-(4-butylcyclohexyl)phenyl]sulfanylmethyl]benzene
SMILESCCCCc1ccc(CSc2ccc(C3CCC(CCCC)CC3)cc2)cc1
InChIInChI=1S/C27H38S/c1-3-5-7-22-9-11-24(12-10-22)21-28-27-19-17-26(18-20-27)25-15-13-23(14-16-25)8-6-4-2/h9-12,17-20,23,25H,3-8,13-16,21H2,1-2H3
InChIKeyLCBBXWWUVGHMAW-UHFFFAOYSA-N
XLogP8.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.67
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-fluoro-4-[[4-(4-pentylcyclohexyl)phenyl]sulfanylmethyl]benzene
CID 70536793
1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 23391100
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
6-butyl-2-[4-(4-butylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849519
1-(4-heptylcyclohexyl)-4-propylbenzene
CID 14941603
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
1-[4-[(4-butylcyclohexyl)methyl]cyclohexyl]-4-ethylbenzene
CID 139724448
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062
1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539025
1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20539243
1-hexyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539240
1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20539325

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[[4-(4-butylcyclohexyl)phenyl]sulfanylmethyl]benzene?
The IUPAC name of 1-butyl-4-[[4-(4-butylcyclohexyl)phenyl]sulfanylmethyl]benzene (CID 54025761) is 1-butyl-4-[[4-(4-butylcyclohexyl)phenyl]sulfanylmethyl]benzene.
What is the SMILES notation for 1-butyl-4-[[4-(4-butylcyclohexyl)phenyl]sulfanylmethyl]benzene?
The canonical SMILES for 1-butyl-4-[[4-(4-butylcyclohexyl)phenyl]sulfanylmethyl]benzene is CCCCc1ccc(CSc2ccc(C3CCC(CCCC)CC3)cc2)cc1.
What is the InChIKey of 1-butyl-4-[[4-(4-butylcyclohexyl)phenyl]sulfanylmethyl]benzene?
The InChIKey is LCBBXWWUVGHMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38S/c1-3-5-7-22-9-11-24(12-10-22)21-28-27-19-17-26(18-20-27)25-15-13-23(14-16-25)8-6-4-2/h9-12,17-20,23,25H,3-8,13-16,21H2,1-2H3.
What are the key properties of 1-butyl-4-[[4-(4-butylcyclohexyl)phenyl]sulfanylmethyl]benzene?
1-butyl-4-[[4-(4-butylcyclohexyl)phenyl]sulfanylmethyl]benzene has a molecular weight of 394.67 g/mol, XLogP of 8.79, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[[4-(4-butylcyclohexyl)phenyl]sulfanylmethyl]benzene is sourced from PubChem (CID 54025761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).