2,3-dihydroxypropyl 3-(4-butyloctylsulfanyl)propanoate

C18H36O4S — CID 57044535

IUPAC2,3-dihydroxypropyl 3-(4-butyloctylsulfanyl)propanoate
SMILESCCCCC(CCCC)CCCSCCC(=O)OCC(O)CO
InChIInChI=1S/C18H36O4S/c1-3-5-8-16(9-6-4-2)10-7-12-23-13-11-18(21)22-15-17(20)14-19/h16-17,19-20H,3-15H2,1-2H3
InChIKeyRFUHEMIFPNOLAY-UHFFFAOYSA-N
MW348.55 g/mol
LogP3.78
Rot. Bonds16

About 2,3-dihydroxypropyl 3-(4-butyloctylsulfanyl)propanoate

2,3-dihydroxypropyl 3-(4-butyloctylsulfanyl)propanoate (PubChem CID 57044535) has the molecular formula C18H36O4S and a molecular weight of 348.55 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 3-(4-butyloctylsulfanyl)propanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 3-(4-butyloctylsulfanyl)propanoate
PubChem CID57044535
Molecular FormulaC18H36O4S
Molecular Weight348.55 g/mol
Exact Mass348.23
IUPAC Name2,3-dihydroxypropyl 3-(4-butyloctylsulfanyl)propanoate
SMILESCCCCC(CCCC)CCCSCCC(=O)OCC(O)CO
InChIInChI=1S/C18H36O4S/c1-3-5-8-16(9-6-4-2)10-7-12-23-13-11-18(21)22-15-17(20)14-19/h16-17,19-20H,3-15H2,1-2H3
InChIKeyRFUHEMIFPNOLAY-UHFFFAOYSA-N
XLogP3.78
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.55
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,3-dihydroxypropyl 3-(4-butyloctylsulfanyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 3-(4-butyloctylsulfanyl)propanoate?
The IUPAC name of 2,3-dihydroxypropyl 3-(4-butyloctylsulfanyl)propanoate (CID 57044535) is 2,3-dihydroxypropyl 3-(4-butyloctylsulfanyl)propanoate.
What is the SMILES notation for 2,3-dihydroxypropyl 3-(4-butyloctylsulfanyl)propanoate?
The canonical SMILES for 2,3-dihydroxypropyl 3-(4-butyloctylsulfanyl)propanoate is CCCCC(CCCC)CCCSCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 3-(4-butyloctylsulfanyl)propanoate?
The InChIKey is RFUHEMIFPNOLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O4S/c1-3-5-8-16(9-6-4-2)10-7-12-23-13-11-18(21)22-15-17(20)14-19/h16-17,19-20H,3-15H2,1-2H3.
What are the key properties of 2,3-dihydroxypropyl 3-(4-butyloctylsulfanyl)propanoate?
2,3-dihydroxypropyl 3-(4-butyloctylsulfanyl)propanoate has a molecular weight of 348.55 g/mol, XLogP of 3.78, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 3-(4-butyloctylsulfanyl)propanoate is sourced from PubChem (CID 57044535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).