2,3-dihydroxypropyl 3-hexylsulfanylpropanoate

C12H24O4S — CID 5362571

IUPAC2,3-dihydroxypropyl 3-hexylsulfanylpropanoate
SMILESCCCCCCSCCC(=O)OCC(O)CO
InChIInChI=1S/C12H24O4S/c1-2-3-4-5-7-17-8-6-12(15)16-10-11(14)9-13/h11,13-14H,2-10H2,1H3
InChIKeySXNLGWZJZFAJAR-UHFFFAOYSA-N
MW264.39 g/mol
LogP1.59
Rot. Bonds11

About 2,3-dihydroxypropyl 3-hexylsulfanylpropanoate

2,3-dihydroxypropyl 3-hexylsulfanylpropanoate (PubChem CID 5362571) has the molecular formula C12H24O4S and a molecular weight of 264.39 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 3-hexylsulfanylpropanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 3-hexylsulfanylpropanoate
PubChem CID5362571
Molecular FormulaC12H24O4S
Molecular Weight264.39 g/mol
Exact Mass264.14
IUPAC Name2,3-dihydroxypropyl 3-hexylsulfanylpropanoate
SMILESCCCCCCSCCC(=O)OCC(O)CO
InChIInChI=1S/C12H24O4S/c1-2-3-4-5-7-17-8-6-12(15)16-10-11(14)9-13/h11,13-14H,2-10H2,1H3
InChIKeySXNLGWZJZFAJAR-UHFFFAOYSA-N
XLogP1.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxypropyl 3-hexadecylsulfanylpropanoate
CID 88782967
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976
[(2R)-2,3-dihydroxypropyl] octanoate;ethane
CID 71627387
2,3-dihydroxypropyl dodecanoate;ethanol
CID 158629488
2,3-dihydroxypropyl octadecanoate;polane
CID 173093514
2,3-dihydroxypropyl octanoate;ethane-1,2-diol
CID 175177364
2,3-dihydroxypropyl octadecanoate;ethane-1,2-diol
CID 87139616
bis(2,3-dihydroxypropyl) butanedioate;octanoic acid
CID 160939981

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 3-hexylsulfanylpropanoate?
The IUPAC name of 2,3-dihydroxypropyl 3-hexylsulfanylpropanoate (CID 5362571) is 2,3-dihydroxypropyl 3-hexylsulfanylpropanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 3-hexylsulfanylpropanoate?
The canonical SMILES for 2,3-dihydroxypropyl 3-hexylsulfanylpropanoate is CCCCCCSCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 3-hexylsulfanylpropanoate?
The InChIKey is SXNLGWZJZFAJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O4S/c1-2-3-4-5-7-17-8-6-12(15)16-10-11(14)9-13/h11,13-14H,2-10H2,1H3.
What are the key properties of 2,3-dihydroxypropyl 3-hexylsulfanylpropanoate?
2,3-dihydroxypropyl 3-hexylsulfanylpropanoate has a molecular weight of 264.39 g/mol, XLogP of 1.59, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 3-hexylsulfanylpropanoate is sourced from PubChem (CID 5362571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).