thian-3-yl oxetane-3-carboxylate

C9H14O3S — CID 130637476

IUPACthian-3-yl oxetane-3-carboxylate
SMILESO=C(OC1CCCSC1)C1COC1
InChIInChI=1S/C9H14O3S/c10-9(7-4-11-5-7)12-8-2-1-3-13-6-8/h7-8H,1-6H2
InChIKeyRQDFDYSXTKESAQ-UHFFFAOYSA-N
MW202.27 g/mol
LogP1.07
Rot. Bonds2

About thian-3-yl oxetane-3-carboxylate

thian-3-yl oxetane-3-carboxylate (PubChem CID 130637476) has the molecular formula C9H14O3S and a molecular weight of 202.27 g/mol. Its IUPAC name is thian-3-yl oxetane-3-carboxylate.

Molecular Properties

Compound Namethian-3-yl oxetane-3-carboxylate
PubChem CID130637476
Molecular FormulaC9H14O3S
Molecular Weight202.27 g/mol
Exact Mass202.07
IUPAC Namethian-3-yl oxetane-3-carboxylate
SMILESO=C(OC1CCCSC1)C1COC1
InChIInChI=1S/C9H14O3S/c10-9(7-4-11-5-7)12-8-2-1-3-13-6-8/h7-8H,1-6H2
InChIKeyRQDFDYSXTKESAQ-UHFFFAOYSA-N
XLogP1.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.27
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

thiolan-3-yl 2-methylcyclopropane-1-carboxylate
CID 130708259
cyclooctyl cyclooctanecarboxylate
CID 57160377
cyclopentyl thiomorpholine-3-carboxylate
CID 82904457
cyclopentyl cyclopropanecarboxylate;ethane
CID 145397481
thiolan-3-yl 2-hydroxyacetate
CID 131081723
cyclopropyl oxane-4-carboxylate
CID 23131614
cyclopropyl cyclopropanecarboxylate
CID 54407874
[4-(cyclohexanecarbonyloxy)cyclohexyl] cyclohexanecarboxylate
CID 118132173
cyclobutyl cyclopent-3-ene-1-carboxylate
CID 130979385
4-cyclopentyloxycarbonylcyclohexane-1-carboxylic acid
CID 154411856
oxetan-3-yl 2-methylpiperidine-4-carboxylate
CID 106743823
[(3R)-thian-3-yl] 5-methoxy-1,3-dimethylpyrazole-4-carboxylate
CID 97212829

Frequently Asked Questions

What is the IUPAC name of thian-3-yl oxetane-3-carboxylate?
The IUPAC name of thian-3-yl oxetane-3-carboxylate (CID 130637476) is thian-3-yl oxetane-3-carboxylate.
What is the SMILES notation for thian-3-yl oxetane-3-carboxylate?
The canonical SMILES for thian-3-yl oxetane-3-carboxylate is O=C(OC1CCCSC1)C1COC1.
What is the InChIKey of thian-3-yl oxetane-3-carboxylate?
The InChIKey is RQDFDYSXTKESAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S/c10-9(7-4-11-5-7)12-8-2-1-3-13-6-8/h7-8H,1-6H2.
What are the key properties of thian-3-yl oxetane-3-carboxylate?
thian-3-yl oxetane-3-carboxylate has a molecular weight of 202.27 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thian-3-yl oxetane-3-carboxylate is sourced from PubChem (CID 130637476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).