2-[4-(1-ethylcyclohexyl)sulfanylbutyl]oxolane

C16H30OS — CID 23326631

IUPAC2-[4-(1-ethylcyclohexyl)sulfanylbutyl]oxolane
SMILESCCC1(SCCCCC2CCCO2)CCCCC1
InChIInChI=1S/C16H30OS/c1-2-16(11-5-3-6-12-16)18-14-7-4-9-15-10-8-13-17-15/h15H,2-14H2,1H3
InChIKeyBHXDACQTVXMEFM-UHFFFAOYSA-N
MW270.48 g/mol
LogP5.18
Rot. Bonds7

About 2-[4-(1-ethylcyclohexyl)sulfanylbutyl]oxolane

2-[4-(1-ethylcyclohexyl)sulfanylbutyl]oxolane (PubChem CID 23326631) has the molecular formula C16H30OS and a molecular weight of 270.48 g/mol. Its IUPAC name is 2-[4-(1-ethylcyclohexyl)sulfanylbutyl]oxolane.

Molecular Properties

Compound Name2-[4-(1-ethylcyclohexyl)sulfanylbutyl]oxolane
PubChem CID23326631
Molecular FormulaC16H30OS
Molecular Weight270.48 g/mol
Exact Mass270.20
IUPAC Name2-[4-(1-ethylcyclohexyl)sulfanylbutyl]oxolane
SMILESCCC1(SCCCCC2CCCO2)CCCCC1
InChIInChI=1S/C16H30OS/c1-2-16(11-5-3-6-12-16)18-14-7-4-9-15-10-8-13-17-15/h15H,2-14H2,1H3
InChIKeyBHXDACQTVXMEFM-UHFFFAOYSA-N
XLogP5.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.48
LogP ≤ 55.18
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-[4-(1-ethylcyclohexyl)sulfanylbutyl]oxolane?
The IUPAC name of 2-[4-(1-ethylcyclohexyl)sulfanylbutyl]oxolane (CID 23326631) is 2-[4-(1-ethylcyclohexyl)sulfanylbutyl]oxolane.
What is the SMILES notation for 2-[4-(1-ethylcyclohexyl)sulfanylbutyl]oxolane?
The canonical SMILES for 2-[4-(1-ethylcyclohexyl)sulfanylbutyl]oxolane is CCC1(SCCCCC2CCCO2)CCCCC1.
What is the InChIKey of 2-[4-(1-ethylcyclohexyl)sulfanylbutyl]oxolane?
The InChIKey is BHXDACQTVXMEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30OS/c1-2-16(11-5-3-6-12-16)18-14-7-4-9-15-10-8-13-17-15/h15H,2-14H2,1H3.
What are the key properties of 2-[4-(1-ethylcyclohexyl)sulfanylbutyl]oxolane?
2-[4-(1-ethylcyclohexyl)sulfanylbutyl]oxolane has a molecular weight of 270.48 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-ethylcyclohexyl)sulfanylbutyl]oxolane is sourced from PubChem (CID 23326631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).