(1-hydroxy-3-octadecylsulfanylpropan-2-yl) acetate

C23H46O3S — CID 13394117

IUPAC(1-hydroxy-3-octadecylsulfanylpropan-2-yl) acetate
SMILESCCCCCCCCCCCCCCCCCCSCC(CO)OC(C)=O
InChIInChI=1S/C23H46O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-21-23(20-24)26-22(2)25/h23-24H,3-21H2,1-2H3
InChIKeyHXIQFIHLKTUBCL-UHFFFAOYSA-N
MW402.69 g/mol
LogP6.91
Rot. Bonds21

About (1-hydroxy-3-octadecylsulfanylpropan-2-yl) acetate

(1-hydroxy-3-octadecylsulfanylpropan-2-yl) acetate (PubChem CID 13394117) has the molecular formula C23H46O3S and a molecular weight of 402.69 g/mol. Its IUPAC name is (1-hydroxy-3-octadecylsulfanylpropan-2-yl) acetate.

Molecular Properties

Compound Name(1-hydroxy-3-octadecylsulfanylpropan-2-yl) acetate
PubChem CID13394117
Molecular FormulaC23H46O3S
Molecular Weight402.69 g/mol
Exact Mass402.32
IUPAC Name(1-hydroxy-3-octadecylsulfanylpropan-2-yl) acetate
SMILESCCCCCCCCCCCCCCCCCCSCC(CO)OC(C)=O
InChIInChI=1S/C23H46O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-21-23(20-24)26-22(2)25/h23-24H,3-21H2,1-2H3
InChIKeyHXIQFIHLKTUBCL-UHFFFAOYSA-N
XLogP6.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.69
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2,3-dihydroxypropyl] 2-tetradecylsulfanylacetate
CID 127038913
3-(Hexadecylsulfanyl)-2-methoxypropan-1-OL
CID 14522776
2,3-Dihydroxypropyl 3-(hexylthio)propionate
CID 5362571
CID 13276631
CID 13276631
2-Methoxy-3-octadecan-2-ylsulfanylpropan-1-ol
CID 91187845
3-Hexadecylmercapto-2-methoxy-methylpropanol
CID 129853811
(2S)-3-hexadecylsulfanyl-2-methoxypropan-1-ol
CID 10089010
2,3-Dihydroxypropyl 2-tetradecylsulfanylacetate
CID 10309131
1,3-Diacetyloxypropan-2-yl 2-tetradecylsulfanylacetate
CID 10388890
(1-Hexadecylsulfanyl-3-hydroxypropan-2-yl) acetate
CID 13002866
2-Methoxy-3-(octadecylsulfanyl)propan-1-OL
CID 13276630
(+/-)-1-S-hexadecyl-2-O-ethylthioglycerol
CID 14282492

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3-octadecylsulfanylpropan-2-yl) acetate?
The IUPAC name of (1-hydroxy-3-octadecylsulfanylpropan-2-yl) acetate (CID 13394117) is (1-hydroxy-3-octadecylsulfanylpropan-2-yl) acetate.
What is the SMILES notation for (1-hydroxy-3-octadecylsulfanylpropan-2-yl) acetate?
The canonical SMILES for (1-hydroxy-3-octadecylsulfanylpropan-2-yl) acetate is CCCCCCCCCCCCCCCCCCSCC(CO)OC(C)=O.
What is the InChIKey of (1-hydroxy-3-octadecylsulfanylpropan-2-yl) acetate?
The InChIKey is HXIQFIHLKTUBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-21-23(20-24)26-22(2)25/h23-24H,3-21H2,1-2H3.
What are the key properties of (1-hydroxy-3-octadecylsulfanylpropan-2-yl) acetate?
(1-hydroxy-3-octadecylsulfanylpropan-2-yl) acetate has a molecular weight of 402.69 g/mol, XLogP of 6.91, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-3-octadecylsulfanylpropan-2-yl) acetate is sourced from PubChem (CID 13394117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).