S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl] ethanethioate

C13H16O3S — CID 170821454

IUPACS-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc2c(c1)CC2
InChIInChI=1S/C13H16O3S/c1-8(14)17-7-12(15)13(16)11-5-3-9-2-4-10(9)6-11/h3,5-6,12-13,15-16H,2,4,7H2,1H3
InChIKeyLWIOMTPRLGQTSX-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.46
Rot. Bonds4

About S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl] ethanethioate

S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl] ethanethioate (PubChem CID 170821454) has the molecular formula C13H16O3S and a molecular weight of 252.34 g/mol. Its IUPAC name is S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl] ethanethioate
PubChem CID170821454
Molecular FormulaC13H16O3S
Molecular Weight252.34 g/mol
Exact Mass252.08
IUPAC NameS-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl] ethanethioate
SMILESCC(=O)SCC(O)C(O)c1ccc2c(c1)CC2
InChIInChI=1S/C13H16O3S/c1-8(14)17-7-12(15)13(16)11-5-3-9-2-4-10(9)6-11/h3,5-6,12-13,15-16H,2,4,7H2,1H3
InChIKeyLWIOMTPRLGQTSX-UHFFFAOYSA-N
XLogP1.46
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl] ethanethioate with MolForge

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Related Compounds

S-[2,3-dihydroxy-3-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)propyl] ethanethioate
CID 170822679
S-[2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propyl] ethanethioate
CID 170822672
S-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821482
S-[3-(4-aminophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821430
N-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl]acetamide
CID 170829578
S-[2,3-dihydroxy-3-(4-iodophenyl)propyl] ethanethioate
CID 170823203
S-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821477
S-[3-(4-amino-3-methylphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821657
S-[3-(2H-benzotriazol-5-yl)-2,3-dihydroxypropyl] ethanethioate
CID 170822119
4-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170822207
5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-2-fluorobenzoic acid
CID 170822194
S-[2,3-dihydroxy-3-(3-methylsulfanylphenyl)propyl] ethanethioate
CID 170821473

Frequently Asked Questions

What is the IUPAC name of S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl] ethanethioate?
The IUPAC name of S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl] ethanethioate (CID 170821454) is S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl] ethanethioate.
What is the SMILES notation for S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl] ethanethioate?
The canonical SMILES for S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl] ethanethioate is CC(=O)SCC(O)C(O)c1ccc2c(c1)CC2.
What is the InChIKey of S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl] ethanethioate?
The InChIKey is LWIOMTPRLGQTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-8(14)17-7-12(15)13(16)11-5-3-9-2-4-10(9)6-11/h3,5-6,12-13,15-16H,2,4,7H2,1H3.
What are the key properties of S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl] ethanethioate?
S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl] ethanethioate has a molecular weight of 252.34 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2,3-dihydroxypropyl] ethanethioate is sourced from PubChem (CID 170821454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).