2-[12-(1-cyclopentylcyclohexyl)sulfanyldodecyl]oxolane

C27H50OS — CID 23326765

IUPAC2-[12-(1-cyclopentylcyclohexyl)sulfanyldodecyl]oxolane
SMILESC(CCCCCCC1CCCO1)CCCCCSC1(C2CCCC2)CCCCC1
InChIInChI=1S/C27H50OS/c1(3-5-7-10-19-26-20-16-23-28-26)2-4-6-8-15-24-29-27(21-13-9-14-22-27)25-17-11-12-18-25/h25-26H,1-24H2
InChIKeyHRZVIKIFUGVCTN-UHFFFAOYSA-N
MW422.76 g/mol
LogP9.08
Rot. Bonds15

About 2-[12-(1-cyclopentylcyclohexyl)sulfanyldodecyl]oxolane

2-[12-(1-cyclopentylcyclohexyl)sulfanyldodecyl]oxolane (PubChem CID 23326765) has the molecular formula C27H50OS and a molecular weight of 422.76 g/mol. Its IUPAC name is 2-[12-(1-cyclopentylcyclohexyl)sulfanyldodecyl]oxolane.

Molecular Properties

Compound Name2-[12-(1-cyclopentylcyclohexyl)sulfanyldodecyl]oxolane
PubChem CID23326765
Molecular FormulaC27H50OS
Molecular Weight422.76 g/mol
Exact Mass422.36
IUPAC Name2-[12-(1-cyclopentylcyclohexyl)sulfanyldodecyl]oxolane
SMILESC(CCCCCCC1CCCO1)CCCCCSC1(C2CCCC2)CCCCC1
InChIInChI=1S/C27H50OS/c1(3-5-7-10-19-26-20-16-23-28-26)2-4-6-8-15-24-29-27(21-13-9-14-22-27)25-17-11-12-18-25/h25-26H,1-24H2
InChIKeyHRZVIKIFUGVCTN-UHFFFAOYSA-N
XLogP9.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.76
LogP ≤ 59.08
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-[12-(1-cyclopentylcyclohexyl)sulfanyldodecyl]oxolane?
The IUPAC name of 2-[12-(1-cyclopentylcyclohexyl)sulfanyldodecyl]oxolane (CID 23326765) is 2-[12-(1-cyclopentylcyclohexyl)sulfanyldodecyl]oxolane.
What is the SMILES notation for 2-[12-(1-cyclopentylcyclohexyl)sulfanyldodecyl]oxolane?
The canonical SMILES for 2-[12-(1-cyclopentylcyclohexyl)sulfanyldodecyl]oxolane is C(CCCCCCC1CCCO1)CCCCCSC1(C2CCCC2)CCCCC1.
What is the InChIKey of 2-[12-(1-cyclopentylcyclohexyl)sulfanyldodecyl]oxolane?
The InChIKey is HRZVIKIFUGVCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50OS/c1(3-5-7-10-19-26-20-16-23-28-26)2-4-6-8-15-24-29-27(21-13-9-14-22-27)25-17-11-12-18-25/h25-26H,1-24H2.
What are the key properties of 2-[12-(1-cyclopentylcyclohexyl)sulfanyldodecyl]oxolane?
2-[12-(1-cyclopentylcyclohexyl)sulfanyldodecyl]oxolane has a molecular weight of 422.76 g/mol, XLogP of 9.08, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[12-(1-cyclopentylcyclohexyl)sulfanyldodecyl]oxolane is sourced from PubChem (CID 23326765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).