[(2S)-2,3-dihydroxypropyl] 2-tetradecylsulfanylacetate

C19H38O4S — CID 127038913

IUPAC[(2S)-2,3-dihydroxypropyl] 2-tetradecylsulfanylacetate
SMILESCCCCCCCCCCCCCCSCC(=O)OC[C@@H](O)CO
InChIInChI=1S/C19H38O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-17-19(22)23-16-18(21)15-20/h18,20-21H,2-17H2,1H3/t18-/m0/s1
InChIKeyLSEBRDUEVHOZIP-SFHVURJKSA-N
MW362.58 g/mol
LogP4.32
Rot. Bonds18

About [(2S)-2,3-dihydroxypropyl] 2-tetradecylsulfanylacetate

[(2S)-2,3-dihydroxypropyl] 2-tetradecylsulfanylacetate (PubChem CID 127038913) has the molecular formula C19H38O4S and a molecular weight of 362.58 g/mol. Its IUPAC name is [(2S)-2,3-dihydroxypropyl] 2-tetradecylsulfanylacetate.

Molecular Properties

Compound Name[(2S)-2,3-dihydroxypropyl] 2-tetradecylsulfanylacetate
PubChem CID127038913
Molecular FormulaC19H38O4S
Molecular Weight362.58 g/mol
Exact Mass362.25
IUPAC Name[(2S)-2,3-dihydroxypropyl] 2-tetradecylsulfanylacetate
SMILESCCCCCCCCCCCCCCSCC(=O)OC[C@@H](O)CO
InChIInChI=1S/C19H38O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-17-19(22)23-16-18(21)15-20/h18,20-21H,2-17H2,1H3/t18-/m0/s1
InChIKeyLSEBRDUEVHOZIP-SFHVURJKSA-N
XLogP4.32
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.58
LogP ≤ 54.32
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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Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dihydroxypropyl] 2-tetradecylsulfanylacetate?
The IUPAC name of [(2S)-2,3-dihydroxypropyl] 2-tetradecylsulfanylacetate (CID 127038913) is [(2S)-2,3-dihydroxypropyl] 2-tetradecylsulfanylacetate.
What is the SMILES notation for [(2S)-2,3-dihydroxypropyl] 2-tetradecylsulfanylacetate?
The canonical SMILES for [(2S)-2,3-dihydroxypropyl] 2-tetradecylsulfanylacetate is CCCCCCCCCCCCCCSCC(=O)OC[C@@H](O)CO.
What is the InChIKey of [(2S)-2,3-dihydroxypropyl] 2-tetradecylsulfanylacetate?
The InChIKey is LSEBRDUEVHOZIP-SFHVURJKSA-N. The full InChI is InChI=1S/C19H38O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-17-19(22)23-16-18(21)15-20/h18,20-21H,2-17H2,1H3/t18-/m0/s1.
What are the key properties of [(2S)-2,3-dihydroxypropyl] 2-tetradecylsulfanylacetate?
[(2S)-2,3-dihydroxypropyl] 2-tetradecylsulfanylacetate has a molecular weight of 362.58 g/mol, XLogP of 4.32, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-dihydroxypropyl] 2-tetradecylsulfanylacetate is sourced from PubChem (CID 127038913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).