2-[14-(1-hexylcyclohexyl)sulfanyltetradecyl]oxane

C31H60OS — CID 23326644

IUPAC2-[14-(1-hexylcyclohexyl)sulfanyltetradecyl]oxane
SMILESCCCCCCC1(SCCCCCCCCCCCCCCC2CCCCO2)CCCCC1
InChIInChI=1S/C31H60OS/c1-2-3-4-18-25-31(26-19-15-20-27-31)33-29-22-14-12-10-8-6-5-7-9-11-13-16-23-30-24-17-21-28-32-30/h30H,2-29H2,1H3
InChIKeyZOFHLHOIOMTGGH-UHFFFAOYSA-N
MW480.89 g/mol
LogP11.03
Rot. Bonds21

About 2-[14-(1-hexylcyclohexyl)sulfanyltetradecyl]oxane

2-[14-(1-hexylcyclohexyl)sulfanyltetradecyl]oxane (PubChem CID 23326644) has the molecular formula C31H60OS and a molecular weight of 480.89 g/mol. Its IUPAC name is 2-[14-(1-hexylcyclohexyl)sulfanyltetradecyl]oxane.

Molecular Properties

Compound Name2-[14-(1-hexylcyclohexyl)sulfanyltetradecyl]oxane
PubChem CID23326644
Molecular FormulaC31H60OS
Molecular Weight480.89 g/mol
Exact Mass480.44
IUPAC Name2-[14-(1-hexylcyclohexyl)sulfanyltetradecyl]oxane
SMILESCCCCCCC1(SCCCCCCCCCCCCCCC2CCCCO2)CCCCC1
InChIInChI=1S/C31H60OS/c1-2-3-4-18-25-31(26-19-15-20-27-31)33-29-22-14-12-10-8-6-5-7-9-11-13-16-23-30-24-17-21-28-32-30/h30H,2-29H2,1H3
InChIKeyZOFHLHOIOMTGGH-UHFFFAOYSA-N
XLogP11.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.89
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[14-(1-hexylcyclohexyl)sulfanyltetradecyl]oxane?
The IUPAC name of 2-[14-(1-hexylcyclohexyl)sulfanyltetradecyl]oxane (CID 23326644) is 2-[14-(1-hexylcyclohexyl)sulfanyltetradecyl]oxane.
What is the SMILES notation for 2-[14-(1-hexylcyclohexyl)sulfanyltetradecyl]oxane?
The canonical SMILES for 2-[14-(1-hexylcyclohexyl)sulfanyltetradecyl]oxane is CCCCCCC1(SCCCCCCCCCCCCCCC2CCCCO2)CCCCC1.
What is the InChIKey of 2-[14-(1-hexylcyclohexyl)sulfanyltetradecyl]oxane?
The InChIKey is ZOFHLHOIOMTGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60OS/c1-2-3-4-18-25-31(26-19-15-20-27-31)33-29-22-14-12-10-8-6-5-7-9-11-13-16-23-30-24-17-21-28-32-30/h30H,2-29H2,1H3.
What are the key properties of 2-[14-(1-hexylcyclohexyl)sulfanyltetradecyl]oxane?
2-[14-(1-hexylcyclohexyl)sulfanyltetradecyl]oxane has a molecular weight of 480.89 g/mol, XLogP of 11.03, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[14-(1-hexylcyclohexyl)sulfanyltetradecyl]oxane is sourced from PubChem (CID 23326644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).