6-(1-ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)hexan-1-ol

C22H36O3S — CID 15456614

IUPAC6-(1-ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)hexan-1-ol
SMILESCCOC(C)OCCCCCC(O)C1(Sc2ccccc2)CCCCC1
InChIInChI=1S/C22H36O3S/c1-3-24-19(2)25-18-12-5-9-15-21(23)22(16-10-6-11-17-22)26-20-13-7-4-8-14-20/h4,7-8,13-14,19,21,23H,3,5-6,9-12,15-18H2,1-2H3
InChIKeyHHVZWRJDSHUOQY-UHFFFAOYSA-N
MW380.59 g/mol
LogP5.80
Rot. Bonds12

About 6-(1-ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)hexan-1-ol

6-(1-ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)hexan-1-ol (PubChem CID 15456614) has the molecular formula C22H36O3S and a molecular weight of 380.59 g/mol. Its IUPAC name is 6-(1-ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)hexan-1-ol.

Molecular Properties

Compound Name6-(1-ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)hexan-1-ol
PubChem CID15456614
Molecular FormulaC22H36O3S
Molecular Weight380.59 g/mol
Exact Mass380.24
IUPAC Name6-(1-ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)hexan-1-ol
SMILESCCOC(C)OCCCCCC(O)C1(Sc2ccccc2)CCCCC1
InChIInChI=1S/C22H36O3S/c1-3-24-19(2)25-18-12-5-9-15-21(23)22(16-10-6-11-17-22)26-20-13-7-4-8-14-20/h4,7-8,13-14,19,21,23H,3,5-6,9-12,15-18H2,1-2H3
InChIKeyHHVZWRJDSHUOQY-UHFFFAOYSA-N
XLogP5.80
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.59
LogP ≤ 55.80
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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Frequently Asked Questions

What is the IUPAC name of 6-(1-ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)hexan-1-ol?
The IUPAC name of 6-(1-ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)hexan-1-ol (CID 15456614) is 6-(1-ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)hexan-1-ol.
What is the SMILES notation for 6-(1-ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)hexan-1-ol?
The canonical SMILES for 6-(1-ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)hexan-1-ol is CCOC(C)OCCCCCC(O)C1(Sc2ccccc2)CCCCC1.
What is the InChIKey of 6-(1-ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)hexan-1-ol?
The InChIKey is HHVZWRJDSHUOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3S/c1-3-24-19(2)25-18-12-5-9-15-21(23)22(16-10-6-11-17-22)26-20-13-7-4-8-14-20/h4,7-8,13-14,19,21,23H,3,5-6,9-12,15-18H2,1-2H3.
What are the key properties of 6-(1-ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)hexan-1-ol?
6-(1-ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)hexan-1-ol has a molecular weight of 380.59 g/mol, XLogP of 5.80, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-ethoxyethoxy)-1-(1-phenylsulfanylcyclohexyl)hexan-1-ol is sourced from PubChem (CID 15456614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).