2-hexadecoxy-1-sulfanylnonadecan-1-ol

C35H72O2S — CID 21264645

IUPAC2-hexadecoxy-1-sulfanylnonadecan-1-ol
SMILESCCCCCCCCCCCCCCCCCC(OCCCCCCCCCCCCCCCC)C(O)S
InChIInChI=1S/C35H72O2S/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(35(36)38)37-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h34-36,38H,3-33H2,1-2H3
InChIKeyVRLRANPMLCFPDR-UHFFFAOYSA-N
MW557.03 g/mol
LogP12.36
Rot. Bonds33

About 2-hexadecoxy-1-sulfanylnonadecan-1-ol

2-hexadecoxy-1-sulfanylnonadecan-1-ol (PubChem CID 21264645) has the molecular formula C35H72O2S and a molecular weight of 557.03 g/mol. Its IUPAC name is 2-hexadecoxy-1-sulfanylnonadecan-1-ol.

Molecular Properties

Compound Name2-hexadecoxy-1-sulfanylnonadecan-1-ol
PubChem CID21264645
Molecular FormulaC35H72O2S
Molecular Weight557.03 g/mol
Exact Mass556.53
IUPAC Name2-hexadecoxy-1-sulfanylnonadecan-1-ol
SMILESCCCCCCCCCCCCCCCCCC(OCCCCCCCCCCCCCCCC)C(O)S
InChIInChI=1S/C35H72O2S/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(35(36)38)37-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h34-36,38H,3-33H2,1-2H3
InChIKeyVRLRANPMLCFPDR-UHFFFAOYSA-N
XLogP12.36
TPSA29.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.03
LogP ≤ 512.36
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-(9-phenylnonoxy)-1-sulfanylpentadecan-1-ol
CID 21264631
3-dodecoxypentadecane-1,2-diol
CID 87070951
1-(2-propoxyundecan-3-yloxy)dodecane
CID 91370183
1-(3-propoxyundecan-2-yloxy)dodecane
CID 91553470
4-methyl-5-tetradecoxydodecane-1,2-diol
CID 87328817
(2S,3S,4S,5R)-2,5-di(nonoxy)hexane-1,3,4,6-tetrol
CID 175531662
icosoxymethanediol
CID 175975847
10-decoxy-9-hydroxyoctadecanoic acid
CID 150670526
1-undecoxybutan-1-ol
CID 139971924
1-dodecoxy-3-sulfanylpropan-1-ol
CID 170259722
ethyl-tris[2-(10-hydroxydocosan-9-yloxy)ethyl]azanium chloride
CID 159783957

Frequently Asked Questions

What is the IUPAC name of 2-hexadecoxy-1-sulfanylnonadecan-1-ol?
The IUPAC name of 2-hexadecoxy-1-sulfanylnonadecan-1-ol (CID 21264645) is 2-hexadecoxy-1-sulfanylnonadecan-1-ol.
What is the SMILES notation for 2-hexadecoxy-1-sulfanylnonadecan-1-ol?
The canonical SMILES for 2-hexadecoxy-1-sulfanylnonadecan-1-ol is CCCCCCCCCCCCCCCCCC(OCCCCCCCCCCCCCCCC)C(O)S.
What is the InChIKey of 2-hexadecoxy-1-sulfanylnonadecan-1-ol?
The InChIKey is VRLRANPMLCFPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H72O2S/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34(35(36)38)37-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h34-36,38H,3-33H2,1-2H3.
What are the key properties of 2-hexadecoxy-1-sulfanylnonadecan-1-ol?
2-hexadecoxy-1-sulfanylnonadecan-1-ol has a molecular weight of 557.03 g/mol, XLogP of 12.36, 33 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecoxy-1-sulfanylnonadecan-1-ol is sourced from PubChem (CID 21264645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).