(1-hexadecylsulfanyl-3-hydroxypropan-2-yl) acetate

C21H42O3S — CID 13002866

IUPAC(1-hexadecylsulfanyl-3-hydroxypropan-2-yl) acetate
SMILESCCCCCCCCCCCCCCCCSCC(CO)OC(C)=O
InChIInChI=1S/C21H42O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-19-21(18-22)24-20(2)23/h21-22H,3-19H2,1-2H3
InChIKeyPZTNDLDGLGPXTL-UHFFFAOYSA-N
MW374.63 g/mol
LogP6.12
Rot. Bonds19

About (1-hexadecylsulfanyl-3-hydroxypropan-2-yl) acetate

(1-hexadecylsulfanyl-3-hydroxypropan-2-yl) acetate (PubChem CID 13002866) has the molecular formula C21H42O3S and a molecular weight of 374.63 g/mol. Its IUPAC name is (1-hexadecylsulfanyl-3-hydroxypropan-2-yl) acetate.

Molecular Properties

Compound Name(1-hexadecylsulfanyl-3-hydroxypropan-2-yl) acetate
PubChem CID13002866
Molecular FormulaC21H42O3S
Molecular Weight374.63 g/mol
Exact Mass374.29
IUPAC Name(1-hexadecylsulfanyl-3-hydroxypropan-2-yl) acetate
SMILESCCCCCCCCCCCCCCCCSCC(CO)OC(C)=O
InChIInChI=1S/C21H42O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-19-21(18-22)24-20(2)23/h21-22H,3-19H2,1-2H3
InChIKeyPZTNDLDGLGPXTL-UHFFFAOYSA-N
XLogP6.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.63
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1-hexadecylsulfanyl-3-hydroxypropan-2-yl) acetate 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 (1-hexadecylsulfanyl-3-hydroxypropan-2-yl) acetate?
The IUPAC name of (1-hexadecylsulfanyl-3-hydroxypropan-2-yl) acetate (CID 13002866) is (1-hexadecylsulfanyl-3-hydroxypropan-2-yl) acetate.
What is the SMILES notation for (1-hexadecylsulfanyl-3-hydroxypropan-2-yl) acetate?
The canonical SMILES for (1-hexadecylsulfanyl-3-hydroxypropan-2-yl) acetate is CCCCCCCCCCCCCCCCSCC(CO)OC(C)=O.
What is the InChIKey of (1-hexadecylsulfanyl-3-hydroxypropan-2-yl) acetate?
The InChIKey is PZTNDLDGLGPXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-19-21(18-22)24-20(2)23/h21-22H,3-19H2,1-2H3.
What are the key properties of (1-hexadecylsulfanyl-3-hydroxypropan-2-yl) acetate?
(1-hexadecylsulfanyl-3-hydroxypropan-2-yl) acetate has a molecular weight of 374.63 g/mol, XLogP of 6.12, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hexadecylsulfanyl-3-hydroxypropan-2-yl) acetate is sourced from PubChem (CID 13002866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).