4-[4-[4-[1-(2-phenylsulfanylethoxy)ethoxy]cyclohexyl]hexan-2-yl]cyclohexan-1-ol

C28H46O3S — CID 58789618

IUPAC4-[4-[4-[1-(2-phenylsulfanylethoxy)ethoxy]cyclohexyl]hexan-2-yl]cyclohexan-1-ol
SMILESCCC(CC(C)C1CCC(O)CC1)C1CCC(OC(C)OCCSc2ccccc2)CC1
InChIInChI=1S/C28H46O3S/c1-4-23(20-21(2)24-10-14-26(29)15-11-24)25-12-16-27(17-13-25)31-22(3)30-18-19-32-28-8-6-5-7-9-28/h5-9,21-27,29H,4,10-20H2,1-3H3
InChIKeyZSOZZEKAHUCTJM-UHFFFAOYSA-N
MW462.74 g/mol
LogP7.32
Rot. Bonds12

About 4-[4-[4-[1-(2-phenylsulfanylethoxy)ethoxy]cyclohexyl]hexan-2-yl]cyclohexan-1-ol

4-[4-[4-[1-(2-phenylsulfanylethoxy)ethoxy]cyclohexyl]hexan-2-yl]cyclohexan-1-ol (PubChem CID 58789618) has the molecular formula C28H46O3S and a molecular weight of 462.74 g/mol. Its IUPAC name is 4-[4-[4-[1-(2-phenylsulfanylethoxy)ethoxy]cyclohexyl]hexan-2-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[4-[4-[1-(2-phenylsulfanylethoxy)ethoxy]cyclohexyl]hexan-2-yl]cyclohexan-1-ol
PubChem CID58789618
Molecular FormulaC28H46O3S
Molecular Weight462.74 g/mol
Exact Mass462.32
IUPAC Name4-[4-[4-[1-(2-phenylsulfanylethoxy)ethoxy]cyclohexyl]hexan-2-yl]cyclohexan-1-ol
SMILESCCC(CC(C)C1CCC(O)CC1)C1CCC(OC(C)OCCSc2ccccc2)CC1
InChIInChI=1S/C28H46O3S/c1-4-23(20-21(2)24-10-14-26(29)15-11-24)25-12-16-27(17-13-25)31-22(3)30-18-19-32-28-8-6-5-7-9-28/h5-9,21-27,29H,4,10-20H2,1-3H3
InChIKeyZSOZZEKAHUCTJM-UHFFFAOYSA-N
XLogP7.32
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.74
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1R,2S)-1-cyclohexyl-2-phenylsulfanylheptan-1-ol
CID 13394954
(2R,4S,8R,11S)-8-methyl-2,4-bis(3-phenylsulfanylpropyl)-11-propan-2-yl-1,5-dioxaspiro[5.5]undecane
CID 14106308
(Z,5R)-8-methyl-11-(oxan-2-yloxy)-2-phenylsulfanyl-5-prop-1-en-2-ylundec-7-en-3-ol
CID 146018140
4-(1-Ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)butan-1-ol
CID 15456612
5-(1-Ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)pentan-1-ol
CID 15456613
(Z,3R,4S)-8-(oxan-2-yloxy)-1-phenyl-3-phenylsulfanyloct-1-en-4-ol
CID 18607736
8-(Oxan-2-yloxy)-1-phenyl-3-phenylsulfanyloct-1-en-4-ol
CID 53953395
(3R,4S)-8-(oxan-2-yloxy)-1-phenyl-3-phenylsulfanyloct-1-en-4-ol
CID 57220945
1-[4-[2-[2-[4-(1-Hydroxyethoxy)-2-methylbutyl]phenyl]sulfanylphenyl]-3-methylbutoxy]ethanol
CID 67159091
(1R)-1-decan-2-yloxy-3-(12-phenyldodecylsulfanyl)propan-1-ol
CID 70153725
(E,3R,4S)-8-(oxan-2-yloxy)-1-phenyl-3-phenylsulfanyloct-1-en-4-ol
CID 70408442
4-[4-[4-[1-(2-Phenylsulfanylethoxy)ethoxy]cyclohex-2-en-1-yl]hexan-2-yl]cyclohex-2-en-1-ol
CID 89374331

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[1-(2-phenylsulfanylethoxy)ethoxy]cyclohexyl]hexan-2-yl]cyclohexan-1-ol?
The IUPAC name of 4-[4-[4-[1-(2-phenylsulfanylethoxy)ethoxy]cyclohexyl]hexan-2-yl]cyclohexan-1-ol (CID 58789618) is 4-[4-[4-[1-(2-phenylsulfanylethoxy)ethoxy]cyclohexyl]hexan-2-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[4-[4-[1-(2-phenylsulfanylethoxy)ethoxy]cyclohexyl]hexan-2-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[4-[4-[1-(2-phenylsulfanylethoxy)ethoxy]cyclohexyl]hexan-2-yl]cyclohexan-1-ol is CCC(CC(C)C1CCC(O)CC1)C1CCC(OC(C)OCCSc2ccccc2)CC1.
What is the InChIKey of 4-[4-[4-[1-(2-phenylsulfanylethoxy)ethoxy]cyclohexyl]hexan-2-yl]cyclohexan-1-ol?
The InChIKey is ZSOZZEKAHUCTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O3S/c1-4-23(20-21(2)24-10-14-26(29)15-11-24)25-12-16-27(17-13-25)31-22(3)30-18-19-32-28-8-6-5-7-9-28/h5-9,21-27,29H,4,10-20H2,1-3H3.
What are the key properties of 4-[4-[4-[1-(2-phenylsulfanylethoxy)ethoxy]cyclohexyl]hexan-2-yl]cyclohexan-1-ol?
4-[4-[4-[1-(2-phenylsulfanylethoxy)ethoxy]cyclohexyl]hexan-2-yl]cyclohexan-1-ol has a molecular weight of 462.74 g/mol, XLogP of 7.32, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[1-(2-phenylsulfanylethoxy)ethoxy]cyclohexyl]hexan-2-yl]cyclohexan-1-ol is sourced from PubChem (CID 58789618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).