S-(2,3-dihydroxypropyl) 2,2,4,4,7,7,9,9-octamethyldec-5-enethioate

C21H40O3S — CID 123518376

IUPACS-(2,3-dihydroxypropyl) 2,2,4,4,7,7,9,9-octamethyldec-5-enethioate
SMILESCC(C)(C)CC(C)(C)C=CC(C)(C)CC(C)(C)C(=O)SCC(O)CO
InChIInChI=1S/C21H40O3S/c1-18(2,3)14-19(4,5)10-11-20(6,7)15-21(8,9)17(24)25-13-16(23)12-22/h10-11,16,22-23H,12-15H2,1-9H3
InChIKeySJMQSNWTVCUYEV-UHFFFAOYSA-N
MW372.62 g/mol
LogP5.06
Rot. Bonds9

About S-(2,3-dihydroxypropyl) 2,2,4,4,7,7,9,9-octamethyldec-5-enethioate

S-(2,3-dihydroxypropyl) 2,2,4,4,7,7,9,9-octamethyldec-5-enethioate (PubChem CID 123518376) has the molecular formula C21H40O3S and a molecular weight of 372.62 g/mol. Its IUPAC name is S-(2,3-dihydroxypropyl) 2,2,4,4,7,7,9,9-octamethyldec-5-enethioate.

Molecular Properties

Compound NameS-(2,3-dihydroxypropyl) 2,2,4,4,7,7,9,9-octamethyldec-5-enethioate
PubChem CID123518376
Molecular FormulaC21H40O3S
Molecular Weight372.62 g/mol
Exact Mass372.27
IUPAC NameS-(2,3-dihydroxypropyl) 2,2,4,4,7,7,9,9-octamethyldec-5-enethioate
SMILESCC(C)(C)CC(C)(C)C=CC(C)(C)CC(C)(C)C(=O)SCC(O)CO
InChIInChI=1S/C21H40O3S/c1-18(2,3)14-19(4,5)10-11-20(6,7)15-21(8,9)17(24)25-13-16(23)12-22/h10-11,16,22-23H,12-15H2,1-9H3
InChIKeySJMQSNWTVCUYEV-UHFFFAOYSA-N
XLogP5.06
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.62
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-(2,3-dihydroxypropyl) 2,2,4,4,7,7,9,9-octamethyldec-5-enethioate 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 S-(2,3-dihydroxypropyl) 2,2,4,4,7,7,9,9-octamethyldec-5-enethioate?
The IUPAC name of S-(2,3-dihydroxypropyl) 2,2,4,4,7,7,9,9-octamethyldec-5-enethioate (CID 123518376) is S-(2,3-dihydroxypropyl) 2,2,4,4,7,7,9,9-octamethyldec-5-enethioate.
What is the SMILES notation for S-(2,3-dihydroxypropyl) 2,2,4,4,7,7,9,9-octamethyldec-5-enethioate?
The canonical SMILES for S-(2,3-dihydroxypropyl) 2,2,4,4,7,7,9,9-octamethyldec-5-enethioate is CC(C)(C)CC(C)(C)C=CC(C)(C)CC(C)(C)C(=O)SCC(O)CO.
What is the InChIKey of S-(2,3-dihydroxypropyl) 2,2,4,4,7,7,9,9-octamethyldec-5-enethioate?
The InChIKey is SJMQSNWTVCUYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O3S/c1-18(2,3)14-19(4,5)10-11-20(6,7)15-21(8,9)17(24)25-13-16(23)12-22/h10-11,16,22-23H,12-15H2,1-9H3.
What are the key properties of S-(2,3-dihydroxypropyl) 2,2,4,4,7,7,9,9-octamethyldec-5-enethioate?
S-(2,3-dihydroxypropyl) 2,2,4,4,7,7,9,9-octamethyldec-5-enethioate has a molecular weight of 372.62 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,3-dihydroxypropyl) 2,2,4,4,7,7,9,9-octamethyldec-5-enethioate is sourced from PubChem (CID 123518376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).