2-[9-(2-hexylphenyl)sulfanylnonyl]oxane

C26H44OS — CID 23326597

IUPAC2-[9-(2-hexylphenyl)sulfanylnonyl]oxane
SMILESCCCCCCc1ccccc1SCCCCCCCCCC1CCCCO1
InChIInChI=1S/C26H44OS/c1-2-3-4-10-17-24-18-12-13-21-26(24)28-23-16-9-7-5-6-8-11-19-25-20-14-15-22-27-25/h12-13,18,21,25H,2-11,14-17,19-20,22-23H2,1H3
InChIKeyJAMMKASXZAVBCX-UHFFFAOYSA-N
MW404.70 g/mol
LogP8.59
Rot. Bonds16

About 2-[9-(2-hexylphenyl)sulfanylnonyl]oxane

2-[9-(2-hexylphenyl)sulfanylnonyl]oxane (PubChem CID 23326597) has the molecular formula C26H44OS and a molecular weight of 404.70 g/mol. Its IUPAC name is 2-[9-(2-hexylphenyl)sulfanylnonyl]oxane.

Molecular Properties

Compound Name2-[9-(2-hexylphenyl)sulfanylnonyl]oxane
PubChem CID23326597
Molecular FormulaC26H44OS
Molecular Weight404.70 g/mol
Exact Mass404.31
IUPAC Name2-[9-(2-hexylphenyl)sulfanylnonyl]oxane
SMILESCCCCCCc1ccccc1SCCCCCCCCCC1CCCCO1
InChIInChI=1S/C26H44OS/c1-2-3-4-10-17-24-18-12-13-21-26(24)28-23-16-9-7-5-6-8-11-19-25-20-14-15-22-27-25/h12-13,18,21,25H,2-11,14-17,19-20,22-23H2,1H3
InChIKeyJAMMKASXZAVBCX-UHFFFAOYSA-N
XLogP8.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.70
LogP ≤ 58.59
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-(2-hexylphenyl)sulfanylnonyl]oxane?
The IUPAC name of 2-[9-(2-hexylphenyl)sulfanylnonyl]oxane (CID 23326597) is 2-[9-(2-hexylphenyl)sulfanylnonyl]oxane.
What is the SMILES notation for 2-[9-(2-hexylphenyl)sulfanylnonyl]oxane?
The canonical SMILES for 2-[9-(2-hexylphenyl)sulfanylnonyl]oxane is CCCCCCc1ccccc1SCCCCCCCCCC1CCCCO1.
What is the InChIKey of 2-[9-(2-hexylphenyl)sulfanylnonyl]oxane?
The InChIKey is JAMMKASXZAVBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44OS/c1-2-3-4-10-17-24-18-12-13-21-26(24)28-23-16-9-7-5-6-8-11-19-25-20-14-15-22-27-25/h12-13,18,21,25H,2-11,14-17,19-20,22-23H2,1H3.
What are the key properties of 2-[9-(2-hexylphenyl)sulfanylnonyl]oxane?
2-[9-(2-hexylphenyl)sulfanylnonyl]oxane has a molecular weight of 404.70 g/mol, XLogP of 8.59, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(2-hexylphenyl)sulfanylnonyl]oxane is sourced from PubChem (CID 23326597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).