1-tert-butyl-4-cyclohexylsulfanylbenzene

C16H24S — CID 22367519

IUPAC1-tert-butyl-4-cyclohexylsulfanylbenzene
SMILESCC(C)(C)c1ccc(SC2CCCCC2)cc1
InChIInChI=1S/C16H24S/c1-16(2,3)13-9-11-15(12-10-13)17-14-7-5-4-6-8-14/h9-12,14H,4-8H2,1-3H3
InChIKeyKIDRRAQEQHHYGO-UHFFFAOYSA-N
MW248.44 g/mol
LogP5.41
Rot. Bonds2

About 1-tert-butyl-4-cyclohexylsulfanylbenzene

1-tert-butyl-4-cyclohexylsulfanylbenzene (PubChem CID 22367519) has the molecular formula C16H24S and a molecular weight of 248.44 g/mol. Its IUPAC name is 1-tert-butyl-4-cyclohexylsulfanylbenzene.

Molecular Properties

Compound Name1-tert-butyl-4-cyclohexylsulfanylbenzene
PubChem CID22367519
Molecular FormulaC16H24S
Molecular Weight248.44 g/mol
Exact Mass248.16
IUPAC Name1-tert-butyl-4-cyclohexylsulfanylbenzene
SMILESCC(C)(C)c1ccc(SC2CCCCC2)cc1
InChIInChI=1S/C16H24S/c1-16(2,3)13-9-11-15(12-10-13)17-14-7-5-4-6-8-14/h9-12,14H,4-8H2,1-3H3
InChIKeyKIDRRAQEQHHYGO-UHFFFAOYSA-N
XLogP5.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.44
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-tert-butyl-4-cyclohexylsulfanylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Captodiame
CID 10240
Benzene, 1-methyl-4-(methylthio)-
CID 69334
1-Tert-butyl-4-(ethenesulfonyl)benzene
CID 879322
Benzyl phenyl sulfide
CID 13255
4,4'-Bis-methylsulfanyl-biphenyl
CID 618859
Mecaptid
CID 168679
Phenethyl phenyl sulfide
CID 139634
Phenyl 3-phenylpropyl sulphide
CID 141544
Benzene, 1-methyl-4-(phenylthio)-
CID 138011
4-Tert-butylphenyl methyl sulfide
CID 138968
4-(Ethylthio)toluene
CID 136431
1-(Benzylsulfinyl)-4-methylbenzene
CID 139139

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-cyclohexylsulfanylbenzene?
The IUPAC name of 1-tert-butyl-4-cyclohexylsulfanylbenzene (CID 22367519) is 1-tert-butyl-4-cyclohexylsulfanylbenzene.
What is the SMILES notation for 1-tert-butyl-4-cyclohexylsulfanylbenzene?
The canonical SMILES for 1-tert-butyl-4-cyclohexylsulfanylbenzene is CC(C)(C)c1ccc(SC2CCCCC2)cc1.
What is the InChIKey of 1-tert-butyl-4-cyclohexylsulfanylbenzene?
The InChIKey is KIDRRAQEQHHYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24S/c1-16(2,3)13-9-11-15(12-10-13)17-14-7-5-4-6-8-14/h9-12,14H,4-8H2,1-3H3.
What are the key properties of 1-tert-butyl-4-cyclohexylsulfanylbenzene?
1-tert-butyl-4-cyclohexylsulfanylbenzene has a molecular weight of 248.44 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-cyclohexylsulfanylbenzene is sourced from PubChem (CID 22367519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).