S-[[6-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methyl] ethanethioate

C10H14O2S — CID 123902313

IUPACS-[[6-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methyl] ethanethioate
SMILESCC(=O)SCC1=CCCC=C1CO
InChIInChI=1S/C10H14O2S/c1-8(12)13-7-10-5-3-2-4-9(10)6-11/h4-5,11H,2-3,6-7H2,1H3
InChIKeyWLIRTZWFYGFPRV-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.90
Rot. Bonds3

About S-[[6-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methyl] ethanethioate

S-[[6-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methyl] ethanethioate (PubChem CID 123902313) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is S-[[6-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[6-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methyl] ethanethioate
PubChem CID123902313
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC NameS-[[6-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methyl] ethanethioate
SMILESCC(=O)SCC1=CCCC=C1CO
InChIInChI=1S/C10H14O2S/c1-8(12)13-7-10-5-3-2-4-9(10)6-11/h4-5,11H,2-3,6-7H2,1H3
InChIKeyWLIRTZWFYGFPRV-UHFFFAOYSA-N
XLogP1.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-Di(ethylidene)thiolane-2,5-diol
CID 57036265
(3-Methylsulfanyl-6,7-dihydronaphthalen-2-yl)methanol
CID 144526898
3,4-Bis(2-methylbut-2-enylidene)thiolane-2,5-diol
CID 174906161
(1S,2R)-3-(ethylsulfanylmethyl)cyclohexa-3,5-diene-1,2-diol
CID 11126998
8-[(4-Hydroxybutyl)sulfanyl]-3,7-dimethylocta-2,6-dien-1-ol
CID 71368859
(4-Methylsulfanylcyclohexa-1,3-dien-1-yl)methanol
CID 143175776

Frequently Asked Questions

What is the IUPAC name of S-[[6-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methyl] ethanethioate?
The IUPAC name of S-[[6-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methyl] ethanethioate (CID 123902313) is S-[[6-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[6-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methyl] ethanethioate?
The canonical SMILES for S-[[6-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methyl] ethanethioate is CC(=O)SCC1=CCCC=C1CO.
What is the InChIKey of S-[[6-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methyl] ethanethioate?
The InChIKey is WLIRTZWFYGFPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-8(12)13-7-10-5-3-2-4-9(10)6-11/h4-5,11H,2-3,6-7H2,1H3.
What are the key properties of S-[[6-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methyl] ethanethioate?
S-[[6-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methyl] ethanethioate has a molecular weight of 198.29 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[6-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methyl] ethanethioate is sourced from PubChem (CID 123902313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).