2-[9-(1-butylcyclopentyl)sulfanylnonyl]oxolane

C22H42OS — CID 23326673

IUPAC2-[9-(1-butylcyclopentyl)sulfanylnonyl]oxolane
SMILESCCCCC1(SCCCCCCCCCC2CCCO2)CCCC1
InChIInChI=1S/C22H42OS/c1-2-3-16-22(17-10-11-18-22)24-20-12-8-6-4-5-7-9-14-21-15-13-19-23-21/h21H,2-20H2,1H3
InChIKeyKRDYVVDGPGXHGJ-UHFFFAOYSA-N
MW354.64 g/mol
LogP7.52
Rot. Bonds14

About 2-[9-(1-butylcyclopentyl)sulfanylnonyl]oxolane

2-[9-(1-butylcyclopentyl)sulfanylnonyl]oxolane (PubChem CID 23326673) has the molecular formula C22H42OS and a molecular weight of 354.64 g/mol. Its IUPAC name is 2-[9-(1-butylcyclopentyl)sulfanylnonyl]oxolane.

Molecular Properties

Compound Name2-[9-(1-butylcyclopentyl)sulfanylnonyl]oxolane
PubChem CID23326673
Molecular FormulaC22H42OS
Molecular Weight354.64 g/mol
Exact Mass354.30
IUPAC Name2-[9-(1-butylcyclopentyl)sulfanylnonyl]oxolane
SMILESCCCCC1(SCCCCCCCCCC2CCCO2)CCCC1
InChIInChI=1S/C22H42OS/c1-2-3-16-22(17-10-11-18-22)24-20-12-8-6-4-5-7-9-14-21-15-13-19-23-21/h21H,2-20H2,1H3
InChIKeyKRDYVVDGPGXHGJ-UHFFFAOYSA-N
XLogP7.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.64
LogP ≤ 57.52
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-[9-(1-butylcyclopentyl)sulfanylnonyl]oxolane?
The IUPAC name of 2-[9-(1-butylcyclopentyl)sulfanylnonyl]oxolane (CID 23326673) is 2-[9-(1-butylcyclopentyl)sulfanylnonyl]oxolane.
What is the SMILES notation for 2-[9-(1-butylcyclopentyl)sulfanylnonyl]oxolane?
The canonical SMILES for 2-[9-(1-butylcyclopentyl)sulfanylnonyl]oxolane is CCCCC1(SCCCCCCCCCC2CCCO2)CCCC1.
What is the InChIKey of 2-[9-(1-butylcyclopentyl)sulfanylnonyl]oxolane?
The InChIKey is KRDYVVDGPGXHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42OS/c1-2-3-16-22(17-10-11-18-22)24-20-12-8-6-4-5-7-9-14-21-15-13-19-23-21/h21H,2-20H2,1H3.
What are the key properties of 2-[9-(1-butylcyclopentyl)sulfanylnonyl]oxolane?
2-[9-(1-butylcyclopentyl)sulfanylnonyl]oxolane has a molecular weight of 354.64 g/mol, XLogP of 7.52, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(1-butylcyclopentyl)sulfanylnonyl]oxolane is sourced from PubChem (CID 23326673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).