4-[4-[4-(5-phenylsulfanylpentan-2-yloxy)cyclohexyl]hexan-2-yl]cyclohexan-1-ol

C29H48O2S — CID 140529982

IUPAC4-[4-[4-(5-phenylsulfanylpentan-2-yloxy)cyclohexyl]hexan-2-yl]cyclohexan-1-ol
SMILESCCC(CC(C)C1CCC(O)CC1)C1CCC(OC(C)CCCSc2ccccc2)CC1
InChIInChI=1S/C29H48O2S/c1-4-24(21-22(2)25-12-16-27(30)17-13-25)26-14-18-28(19-15-26)31-23(3)9-8-20-32-29-10-6-5-7-11-29/h5-7,10-11,22-28,30H,4,8-9,12-21H2,1-3H3
InChIKeyYGSFVHKPOYHMFX-UHFFFAOYSA-N
MW460.77 g/mol
LogP8.13
Rot. Bonds12

About 4-[4-[4-(5-phenylsulfanylpentan-2-yloxy)cyclohexyl]hexan-2-yl]cyclohexan-1-ol

4-[4-[4-(5-phenylsulfanylpentan-2-yloxy)cyclohexyl]hexan-2-yl]cyclohexan-1-ol (PubChem CID 140529982) has the molecular formula C29H48O2S and a molecular weight of 460.77 g/mol. Its IUPAC name is 4-[4-[4-(5-phenylsulfanylpentan-2-yloxy)cyclohexyl]hexan-2-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[4-[4-(5-phenylsulfanylpentan-2-yloxy)cyclohexyl]hexan-2-yl]cyclohexan-1-ol
PubChem CID140529982
Molecular FormulaC29H48O2S
Molecular Weight460.77 g/mol
Exact Mass460.34
IUPAC Name4-[4-[4-(5-phenylsulfanylpentan-2-yloxy)cyclohexyl]hexan-2-yl]cyclohexan-1-ol
SMILESCCC(CC(C)C1CCC(O)CC1)C1CCC(OC(C)CCCSc2ccccc2)CC1
InChIInChI=1S/C29H48O2S/c1-4-24(21-22(2)25-12-16-27(30)17-13-25)26-14-18-28(19-15-26)31-23(3)9-8-20-32-29-10-6-5-7-11-29/h5-7,10-11,22-28,30H,4,8-9,12-21H2,1-3H3
InChIKeyYGSFVHKPOYHMFX-UHFFFAOYSA-N
XLogP8.13
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.77
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-[4-(5-phenylsulfanylpentan-2-yloxy)cyclohexyl]hexan-2-yl]cyclohexan-1-ol with MolForge

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Related Compounds

1-(1-Phenylsulfanylcyclohexyl)butane-1,4-diol
CID 11242975
2-Cyclohexyl-2-phenylsulfanylethanol
CID 69954408
(4E)-1-phenyl-4-(phenylsulfanylmethylidene)tetradecan-3-ol
CID 10319407
(2S)-2-[(R)-phenyl(phenylsulfanyl)methyl]hexan-1-ol
CID 11012041
(2R)-2-[(S)-phenyl(phenylsulfanyl)methyl]hexan-1-ol
CID 11130384
(1R,2R)-2-[(Phenylsulfanyl)methyl]cyclohexan-1-ol
CID 12843226
(1R,2S)-1-cyclohexyl-2-phenylsulfanylheptan-1-ol
CID 13394954
(2S)-5-phenyl-1-phenylsulfanylpentan-2-ol
CID 13439565
(1S,2S)-2-methyl-1-(1-phenylsulfanylcyclohexyl)propane-1,3-diol
CID 13542714
1-Cyclohexyl-2-methoxy-2-(phenylsulfanyl)ethanol
CID 14227217
(2S,3R)-1-phenyl-2-phenylsulfanylhexan-3-ol
CID 15257351
1,1-Dicyclohexyl-2-phenylsulfanylpropan-1-ol
CID 134880644

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(5-phenylsulfanylpentan-2-yloxy)cyclohexyl]hexan-2-yl]cyclohexan-1-ol?
The IUPAC name of 4-[4-[4-(5-phenylsulfanylpentan-2-yloxy)cyclohexyl]hexan-2-yl]cyclohexan-1-ol (CID 140529982) is 4-[4-[4-(5-phenylsulfanylpentan-2-yloxy)cyclohexyl]hexan-2-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[4-[4-(5-phenylsulfanylpentan-2-yloxy)cyclohexyl]hexan-2-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[4-[4-(5-phenylsulfanylpentan-2-yloxy)cyclohexyl]hexan-2-yl]cyclohexan-1-ol is CCC(CC(C)C1CCC(O)CC1)C1CCC(OC(C)CCCSc2ccccc2)CC1.
What is the InChIKey of 4-[4-[4-(5-phenylsulfanylpentan-2-yloxy)cyclohexyl]hexan-2-yl]cyclohexan-1-ol?
The InChIKey is YGSFVHKPOYHMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O2S/c1-4-24(21-22(2)25-12-16-27(30)17-13-25)26-14-18-28(19-15-26)31-23(3)9-8-20-32-29-10-6-5-7-11-29/h5-7,10-11,22-28,30H,4,8-9,12-21H2,1-3H3.
What are the key properties of 4-[4-[4-(5-phenylsulfanylpentan-2-yloxy)cyclohexyl]hexan-2-yl]cyclohexan-1-ol?
4-[4-[4-(5-phenylsulfanylpentan-2-yloxy)cyclohexyl]hexan-2-yl]cyclohexan-1-ol has a molecular weight of 460.77 g/mol, XLogP of 8.13, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(5-phenylsulfanylpentan-2-yloxy)cyclohexyl]hexan-2-yl]cyclohexan-1-ol is sourced from PubChem (CID 140529982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).