2-(12-hexylsulfanyldodecyl)oxolane

C22H44OS — CID 23326646

IUPAC2-(12-hexylsulfanyldodecyl)oxolane
SMILESCCCCCCSCCCCCCCCCCCCC1CCCO1
InChIInChI=1S/C22H44OS/c1-2-3-4-14-20-24-21-15-12-10-8-6-5-7-9-11-13-17-22-18-16-19-23-22/h22H,2-21H2,1H3
InChIKeyCSNSEGSPQSSNFH-UHFFFAOYSA-N
MW356.66 g/mol
LogP7.77
Rot. Bonds18

About 2-(12-hexylsulfanyldodecyl)oxolane

2-(12-hexylsulfanyldodecyl)oxolane (PubChem CID 23326646) has the molecular formula C22H44OS and a molecular weight of 356.66 g/mol. Its IUPAC name is 2-(12-hexylsulfanyldodecyl)oxolane.

Molecular Properties

Compound Name2-(12-hexylsulfanyldodecyl)oxolane
PubChem CID23326646
Molecular FormulaC22H44OS
Molecular Weight356.66 g/mol
Exact Mass356.31
IUPAC Name2-(12-hexylsulfanyldodecyl)oxolane
SMILESCCCCCCSCCCCCCCCCCCCC1CCCO1
InChIInChI=1S/C22H44OS/c1-2-3-4-14-20-24-21-15-12-10-8-6-5-7-9-11-13-17-22-18-16-19-23-22/h22H,2-21H2,1H3
InChIKeyCSNSEGSPQSSNFH-UHFFFAOYSA-N
XLogP7.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.66
LogP ≤ 57.77
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-hexylsulfanyldodecyl)oxolane?
The IUPAC name of 2-(12-hexylsulfanyldodecyl)oxolane (CID 23326646) is 2-(12-hexylsulfanyldodecyl)oxolane.
What is the SMILES notation for 2-(12-hexylsulfanyldodecyl)oxolane?
The canonical SMILES for 2-(12-hexylsulfanyldodecyl)oxolane is CCCCCCSCCCCCCCCCCCCC1CCCO1.
What is the InChIKey of 2-(12-hexylsulfanyldodecyl)oxolane?
The InChIKey is CSNSEGSPQSSNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44OS/c1-2-3-4-14-20-24-21-15-12-10-8-6-5-7-9-11-13-17-22-18-16-19-23-22/h22H,2-21H2,1H3.
What are the key properties of 2-(12-hexylsulfanyldodecyl)oxolane?
2-(12-hexylsulfanyldodecyl)oxolane has a molecular weight of 356.66 g/mol, XLogP of 7.77, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-hexylsulfanyldodecyl)oxolane is sourced from PubChem (CID 23326646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).