O-propan-2-yl [2-(2-methylbutan-2-yl)-5-oxocyclopentyl]sulfanylmethanethioate

C14H24O2S2 — CID 59449523

IUPACO-propan-2-yl [2-(2-methylbutan-2-yl)-5-oxocyclopentyl]sulfanylmethanethioate
SMILESCCC(C)(C)C1CCC(=O)C1SC(=S)OC(C)C
InChIInChI=1S/C14H24O2S2/c1-6-14(4,5)10-7-8-11(15)12(10)18-13(17)16-9(2)3/h9-10,12H,6-8H2,1-5H3
InChIKeyZUMXEJQGWGVYFA-UHFFFAOYSA-N
MW288.48 g/mol
LogP4.21
Rot. Bonds4

About O-propan-2-yl [2-(2-methylbutan-2-yl)-5-oxocyclopentyl]sulfanylmethanethioate

O-propan-2-yl [2-(2-methylbutan-2-yl)-5-oxocyclopentyl]sulfanylmethanethioate (PubChem CID 59449523) has the molecular formula C14H24O2S2 and a molecular weight of 288.48 g/mol. Its IUPAC name is O-propan-2-yl [2-(2-methylbutan-2-yl)-5-oxocyclopentyl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-propan-2-yl [2-(2-methylbutan-2-yl)-5-oxocyclopentyl]sulfanylmethanethioate
PubChem CID59449523
Molecular FormulaC14H24O2S2
Molecular Weight288.48 g/mol
Exact Mass288.12
IUPAC NameO-propan-2-yl [2-(2-methylbutan-2-yl)-5-oxocyclopentyl]sulfanylmethanethioate
SMILESCCC(C)(C)C1CCC(=O)C1SC(=S)OC(C)C
InChIInChI=1S/C14H24O2S2/c1-6-14(4,5)10-7-8-11(15)12(10)18-13(17)16-9(2)3/h9-10,12H,6-8H2,1-5H3
InChIKeyZUMXEJQGWGVYFA-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.48
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-propan-2-yl [2-(2-methylbutan-2-yl)-5-oxocyclopentyl]sulfanylmethanethioate?
The IUPAC name of O-propan-2-yl [2-(2-methylbutan-2-yl)-5-oxocyclopentyl]sulfanylmethanethioate (CID 59449523) is O-propan-2-yl [2-(2-methylbutan-2-yl)-5-oxocyclopentyl]sulfanylmethanethioate.
What is the SMILES notation for O-propan-2-yl [2-(2-methylbutan-2-yl)-5-oxocyclopentyl]sulfanylmethanethioate?
The canonical SMILES for O-propan-2-yl [2-(2-methylbutan-2-yl)-5-oxocyclopentyl]sulfanylmethanethioate is CCC(C)(C)C1CCC(=O)C1SC(=S)OC(C)C.
What is the InChIKey of O-propan-2-yl [2-(2-methylbutan-2-yl)-5-oxocyclopentyl]sulfanylmethanethioate?
The InChIKey is ZUMXEJQGWGVYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2S2/c1-6-14(4,5)10-7-8-11(15)12(10)18-13(17)16-9(2)3/h9-10,12H,6-8H2,1-5H3.
What are the key properties of O-propan-2-yl [2-(2-methylbutan-2-yl)-5-oxocyclopentyl]sulfanylmethanethioate?
O-propan-2-yl [2-(2-methylbutan-2-yl)-5-oxocyclopentyl]sulfanylmethanethioate has a molecular weight of 288.48 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-propan-2-yl [2-(2-methylbutan-2-yl)-5-oxocyclopentyl]sulfanylmethanethioate is sourced from PubChem (CID 59449523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).