(2-acetyloxy-3-sulfanylpropyl) octadecanoate

C23H44O4S — CID 10982623

IUPAC(2-acetyloxy-3-sulfanylpropyl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(CS)OC(C)=O
InChIInChI=1S/C23H44O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)26-19-22(20-28)27-21(2)24/h22,28H,3-20H2,1-2H3
InChIKeyBGVNPALBPJCPID-UHFFFAOYSA-N
MW416.67 g/mol
LogP6.65
Rot. Bonds20

About (2-acetyloxy-3-sulfanylpropyl) octadecanoate

(2-acetyloxy-3-sulfanylpropyl) octadecanoate (PubChem CID 10982623) has the molecular formula C23H44O4S and a molecular weight of 416.67 g/mol. Its IUPAC name is (2-acetyloxy-3-sulfanylpropyl) octadecanoate.

Molecular Properties

Compound Name(2-acetyloxy-3-sulfanylpropyl) octadecanoate
PubChem CID10982623
Molecular FormulaC23H44O4S
Molecular Weight416.67 g/mol
Exact Mass416.30
IUPAC Name(2-acetyloxy-3-sulfanylpropyl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(CS)OC(C)=O
InChIInChI=1S/C23H44O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)26-19-22(20-28)27-21(2)24/h22,28H,3-20H2,1-2H3
InChIKeyBGVNPALBPJCPID-UHFFFAOYSA-N
XLogP6.65
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.67
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-hexadecanoyloxy-3-sulfanylpropyl] hexadecanoate
CID 102060620
[(2S)-2,3-diacetyloxypropyl] octadecanoate
CID 97041702
[(2R)-2-acetyloxy-3-hexadecoxypropyl] dodecanoate
CID 86289326
[2-[(Z)-octadec-9-enoyl]oxy-3-sulfanylpropyl] (Z)-octadec-9-enoate
CID 20839408
[(2S)-2-octanoyloxy-3-tetradecanoyloxypropyl] hexadecanoate
CID 131807367
[(2S)-2-dodecanoyloxy-3-tetradecanoyloxypropyl] heptadecanoate
CID 131807522
[(2R)-2-dodecanoyloxy-3-tetradecanoyloxypropyl] icosanoate
CID 131771687
[(2R)-2-hexadecanoyloxy-3-tetradecanoyloxypropyl] nonadecanoate
CID 56938020
[(2S)-1-henicosanoyloxy-3-tetradecanoyloxypropan-2-yl] docosanoate
CID 131808912
2,3-di(tetradecanoyloxy)propyl henicosanoate
CID 138168730
2,3-di(henicosanoyloxy)propyl hentriacontanoate
CID 165319253
[(2S)-1-icosanoyloxy-3-tetradecanoyloxypropan-2-yl] henicosanoate
CID 131808775

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-3-sulfanylpropyl) octadecanoate?
The IUPAC name of (2-acetyloxy-3-sulfanylpropyl) octadecanoate (CID 10982623) is (2-acetyloxy-3-sulfanylpropyl) octadecanoate.
What is the SMILES notation for (2-acetyloxy-3-sulfanylpropyl) octadecanoate?
The canonical SMILES for (2-acetyloxy-3-sulfanylpropyl) octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(CS)OC(C)=O.
What is the InChIKey of (2-acetyloxy-3-sulfanylpropyl) octadecanoate?
The InChIKey is BGVNPALBPJCPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(25)26-19-22(20-28)27-21(2)24/h22,28H,3-20H2,1-2H3.
What are the key properties of (2-acetyloxy-3-sulfanylpropyl) octadecanoate?
(2-acetyloxy-3-sulfanylpropyl) octadecanoate has a molecular weight of 416.67 g/mol, XLogP of 6.65, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-3-sulfanylpropyl) octadecanoate is sourced from PubChem (CID 10982623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).