(E,2S,3R)-2-methyl-18-sulfanyloctadec-4-ene-1,3-diol

C19H38O2S — CID 88861046

IUPAC(E,2S,3R)-2-methyl-18-sulfanyloctadec-4-ene-1,3-diol
SMILESC[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCCCS
InChIInChI=1S/C19H38O2S/c1-18(17-20)19(21)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22/h13,15,18-22H,2-12,14,16-17H2,1H3/b15-13+/t18-,19+/m0/s1
InChIKeyRIOSDDGOVRUXFH-ZTIKBKQBSA-N
MW330.58 g/mol
LogP5.14
Rot. Bonds16

About (E,2S,3R)-2-methyl-18-sulfanyloctadec-4-ene-1,3-diol

(E,2S,3R)-2-methyl-18-sulfanyloctadec-4-ene-1,3-diol (PubChem CID 88861046) has the molecular formula C19H38O2S and a molecular weight of 330.58 g/mol. Its IUPAC name is (E,2S,3R)-2-methyl-18-sulfanyloctadec-4-ene-1,3-diol.

Molecular Properties

Compound Name(E,2S,3R)-2-methyl-18-sulfanyloctadec-4-ene-1,3-diol
PubChem CID88861046
Molecular FormulaC19H38O2S
Molecular Weight330.58 g/mol
Exact Mass330.26
IUPAC Name(E,2S,3R)-2-methyl-18-sulfanyloctadec-4-ene-1,3-diol
SMILESC[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCCCS
InChIInChI=1S/C19H38O2S/c1-18(17-20)19(21)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22/h13,15,18-22H,2-12,14,16-17H2,1H3/b15-13+/t18-,19+/m0/s1
InChIKeyRIOSDDGOVRUXFH-ZTIKBKQBSA-N
XLogP5.14
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.58
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (E,2S,3R)-2-methyl-18-sulfanyloctadec-4-ene-1,3-diol 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 (E,2S,3R)-2-methyl-18-sulfanyloctadec-4-ene-1,3-diol?
The IUPAC name of (E,2S,3R)-2-methyl-18-sulfanyloctadec-4-ene-1,3-diol (CID 88861046) is (E,2S,3R)-2-methyl-18-sulfanyloctadec-4-ene-1,3-diol.
What is the SMILES notation for (E,2S,3R)-2-methyl-18-sulfanyloctadec-4-ene-1,3-diol?
The canonical SMILES for (E,2S,3R)-2-methyl-18-sulfanyloctadec-4-ene-1,3-diol is C[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCCCS.
What is the InChIKey of (E,2S,3R)-2-methyl-18-sulfanyloctadec-4-ene-1,3-diol?
The InChIKey is RIOSDDGOVRUXFH-ZTIKBKQBSA-N. The full InChI is InChI=1S/C19H38O2S/c1-18(17-20)19(21)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22/h13,15,18-22H,2-12,14,16-17H2,1H3/b15-13+/t18-,19+/m0/s1.
What are the key properties of (E,2S,3R)-2-methyl-18-sulfanyloctadec-4-ene-1,3-diol?
(E,2S,3R)-2-methyl-18-sulfanyloctadec-4-ene-1,3-diol has a molecular weight of 330.58 g/mol, XLogP of 5.14, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-2-methyl-18-sulfanyloctadec-4-ene-1,3-diol is sourced from PubChem (CID 88861046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).