(1-dodecylsulfanyl-3-hydroxypropan-2-yl) decanoate

C25H50O3S — CID 57307219

IUPAC(1-dodecylsulfanyl-3-hydroxypropan-2-yl) decanoate
SMILESCCCCCCCCCCCCSCC(CO)OC(=O)CCCCCCCCC
InChIInChI=1S/C25H50O3S/c1-3-5-7-9-11-12-13-15-17-19-21-29-23-24(22-26)28-25(27)20-18-16-14-10-8-6-4-2/h24,26H,3-23H2,1-2H3
InChIKeyCPWAFZHEDURKBG-UHFFFAOYSA-N
MW430.74 g/mol
LogP7.69
Rot. Bonds23

About (1-dodecylsulfanyl-3-hydroxypropan-2-yl) decanoate

(1-dodecylsulfanyl-3-hydroxypropan-2-yl) decanoate (PubChem CID 57307219) has the molecular formula C25H50O3S and a molecular weight of 430.74 g/mol. Its IUPAC name is (1-dodecylsulfanyl-3-hydroxypropan-2-yl) decanoate.

Molecular Properties

Compound Name(1-dodecylsulfanyl-3-hydroxypropan-2-yl) decanoate
PubChem CID57307219
Molecular FormulaC25H50O3S
Molecular Weight430.74 g/mol
Exact Mass430.35
IUPAC Name(1-dodecylsulfanyl-3-hydroxypropan-2-yl) decanoate
SMILESCCCCCCCCCCCCSCC(CO)OC(=O)CCCCCCCCC
InChIInChI=1S/C25H50O3S/c1-3-5-7-9-11-12-13-15-17-19-21-29-23-24(22-26)28-25(27)20-18-16-14-10-8-6-4-2/h24,26H,3-23H2,1-2H3
InChIKeyCPWAFZHEDURKBG-UHFFFAOYSA-N
XLogP7.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.74
LogP ≤ 57.69
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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Frequently Asked Questions

What is the IUPAC name of (1-dodecylsulfanyl-3-hydroxypropan-2-yl) decanoate?
The IUPAC name of (1-dodecylsulfanyl-3-hydroxypropan-2-yl) decanoate (CID 57307219) is (1-dodecylsulfanyl-3-hydroxypropan-2-yl) decanoate.
What is the SMILES notation for (1-dodecylsulfanyl-3-hydroxypropan-2-yl) decanoate?
The canonical SMILES for (1-dodecylsulfanyl-3-hydroxypropan-2-yl) decanoate is CCCCCCCCCCCCSCC(CO)OC(=O)CCCCCCCCC.
What is the InChIKey of (1-dodecylsulfanyl-3-hydroxypropan-2-yl) decanoate?
The InChIKey is CPWAFZHEDURKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50O3S/c1-3-5-7-9-11-12-13-15-17-19-21-29-23-24(22-26)28-25(27)20-18-16-14-10-8-6-4-2/h24,26H,3-23H2,1-2H3.
What are the key properties of (1-dodecylsulfanyl-3-hydroxypropan-2-yl) decanoate?
(1-dodecylsulfanyl-3-hydroxypropan-2-yl) decanoate has a molecular weight of 430.74 g/mol, XLogP of 7.69, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-dodecylsulfanyl-3-hydroxypropan-2-yl) decanoate is sourced from PubChem (CID 57307219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).