2-(9-phenylnonoxy)-1-sulfanylpentadecan-1-ol

C30H54O2S — CID 21264631

IUPAC2-(9-phenylnonoxy)-1-sulfanylpentadecan-1-ol
SMILESCCCCCCCCCCCCCC(OCCCCCCCCCc1ccccc1)C(O)S
InChIInChI=1S/C30H54O2S/c1-2-3-4-5-6-7-8-9-12-15-21-26-29(30(31)33)32-27-22-16-13-10-11-14-18-23-28-24-19-17-20-25-28/h17,19-20,24-25,29-31,33H,2-16,18,21-23,26-27H2,1H3
InChIKeyQVCJPVKCIZHXDL-UHFFFAOYSA-N
MW478.83 g/mol
LogP9.29
Rot. Bonds24

About 2-(9-phenylnonoxy)-1-sulfanylpentadecan-1-ol

2-(9-phenylnonoxy)-1-sulfanylpentadecan-1-ol (PubChem CID 21264631) has the molecular formula C30H54O2S and a molecular weight of 478.83 g/mol. Its IUPAC name is 2-(9-phenylnonoxy)-1-sulfanylpentadecan-1-ol.

Molecular Properties

Compound Name2-(9-phenylnonoxy)-1-sulfanylpentadecan-1-ol
PubChem CID21264631
Molecular FormulaC30H54O2S
Molecular Weight478.83 g/mol
Exact Mass478.38
IUPAC Name2-(9-phenylnonoxy)-1-sulfanylpentadecan-1-ol
SMILESCCCCCCCCCCCCCC(OCCCCCCCCCc1ccccc1)C(O)S
InChIInChI=1S/C30H54O2S/c1-2-3-4-5-6-7-8-9-12-15-21-26-29(30(31)33)32-27-22-16-13-10-11-14-18-23-28-24-19-17-20-25-28/h17,19-20,24-25,29-31,33H,2-16,18,21-23,26-27H2,1H3
InChIKeyQVCJPVKCIZHXDL-UHFFFAOYSA-N
XLogP9.29
TPSA29.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.83
LogP ≤ 59.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-dodecoxy-1-sulfanyltridecan-1-ol
CID 21264637
2-hexadecoxy-1-sulfanylnonadecan-1-ol
CID 21264645
hexylbenzene;hydrogen peroxide
CID 90001206
4-octadecoxybutylbenzene
CID 70977182
5-pentoxypentylbenzene
CID 19046566
4-phenylbutyl 2-heptylundecanoate
CID 129279311
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
4-phenylbutyl 2-butyloctanoate
CID 129279338

Frequently Asked Questions

What is the IUPAC name of 2-(9-phenylnonoxy)-1-sulfanylpentadecan-1-ol?
The IUPAC name of 2-(9-phenylnonoxy)-1-sulfanylpentadecan-1-ol (CID 21264631) is 2-(9-phenylnonoxy)-1-sulfanylpentadecan-1-ol.
What is the SMILES notation for 2-(9-phenylnonoxy)-1-sulfanylpentadecan-1-ol?
The canonical SMILES for 2-(9-phenylnonoxy)-1-sulfanylpentadecan-1-ol is CCCCCCCCCCCCCC(OCCCCCCCCCc1ccccc1)C(O)S.
What is the InChIKey of 2-(9-phenylnonoxy)-1-sulfanylpentadecan-1-ol?
The InChIKey is QVCJPVKCIZHXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O2S/c1-2-3-4-5-6-7-8-9-12-15-21-26-29(30(31)33)32-27-22-16-13-10-11-14-18-23-28-24-19-17-20-25-28/h17,19-20,24-25,29-31,33H,2-16,18,21-23,26-27H2,1H3.
What are the key properties of 2-(9-phenylnonoxy)-1-sulfanylpentadecan-1-ol?
2-(9-phenylnonoxy)-1-sulfanylpentadecan-1-ol has a molecular weight of 478.83 g/mol, XLogP of 9.29, 24 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-phenylnonoxy)-1-sulfanylpentadecan-1-ol is sourced from PubChem (CID 21264631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).