2-ethyl-1-(furan-2-carbonyloxy)-2,3-dimethylcyclopentane-1-carbothioic S-acid

C15H20O4S — CID 90974759

IUPAC2-ethyl-1-(furan-2-carbonyloxy)-2,3-dimethylcyclopentane-1-carbothioic S-acid
SMILESCCC1(C)C(C)CCC1(OC(=O)c1ccco1)C(=O)S
InChIInChI=1S/C15H20O4S/c1-4-14(3)10(2)7-8-15(14,13(17)20)19-12(16)11-6-5-9-18-11/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,20)
InChIKeyBNAWEHGHONRQFZ-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.48
Rot. Bonds4

About 2-ethyl-1-(furan-2-carbonyloxy)-2,3-dimethylcyclopentane-1-carbothioic S-acid

2-ethyl-1-(furan-2-carbonyloxy)-2,3-dimethylcyclopentane-1-carbothioic S-acid (PubChem CID 90974759) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 2-ethyl-1-(furan-2-carbonyloxy)-2,3-dimethylcyclopentane-1-carbothioic S-acid.

Molecular Properties

Compound Name2-ethyl-1-(furan-2-carbonyloxy)-2,3-dimethylcyclopentane-1-carbothioic S-acid
PubChem CID90974759
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name2-ethyl-1-(furan-2-carbonyloxy)-2,3-dimethylcyclopentane-1-carbothioic S-acid
SMILESCCC1(C)C(C)CCC1(OC(=O)c1ccco1)C(=O)S
InChIInChI=1S/C15H20O4S/c1-4-14(3)10(2)7-8-15(14,13(17)20)19-12(16)11-6-5-9-18-11/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,20)
InChIKeyBNAWEHGHONRQFZ-UHFFFAOYSA-N
XLogP3.48
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-5,5-dimethyloxolan-2-yl]methyl furan-2-carboxylate
CID 99795689
[(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 70508633
(2-ethyl-1-hydroxy-2,6,6-trimethylpiperidin-4-yl) furan-2-carboxylate
CID 142832127
cyclopentyl furan-2-carboxylate
CID 565207
[(3S,5R)-3,5-dimethylcyclohexyl] furan-2-carboxylate
CID 849243
piperidin-4-ylmethyl furan-2-carboxylate
CID 53410145
[(2R,4R,5R)-1,2,5-trimethyl-4-phenylpiperidin-1-ium-4-yl] furan-2-carboxylate
CID 7354101
cis-(1S,3R)-3-ethoxy-1-(furan-2-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129402546
(1R,2S,5R)-3-[(4S,8aS)-4-fluoro-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-fluoro-2-hydroxyethyl)-1-(furan-2-carbonyloxy)-2,5-dimethylcyclopentane-1-carbothioic S-acid
CID 163427501
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] furan-2-carboxylate
CID 2350620
[5,6,7a-trimethyl-1-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-4-propyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-yl] furan-2-carboxylate
CID 91282753
[1-(aminomethyl)-4-methylcyclohexyl]-(furan-2-yl)methanone
CID 116604200

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(furan-2-carbonyloxy)-2,3-dimethylcyclopentane-1-carbothioic S-acid?
The IUPAC name of 2-ethyl-1-(furan-2-carbonyloxy)-2,3-dimethylcyclopentane-1-carbothioic S-acid (CID 90974759) is 2-ethyl-1-(furan-2-carbonyloxy)-2,3-dimethylcyclopentane-1-carbothioic S-acid.
What is the SMILES notation for 2-ethyl-1-(furan-2-carbonyloxy)-2,3-dimethylcyclopentane-1-carbothioic S-acid?
The canonical SMILES for 2-ethyl-1-(furan-2-carbonyloxy)-2,3-dimethylcyclopentane-1-carbothioic S-acid is CCC1(C)C(C)CCC1(OC(=O)c1ccco1)C(=O)S.
What is the InChIKey of 2-ethyl-1-(furan-2-carbonyloxy)-2,3-dimethylcyclopentane-1-carbothioic S-acid?
The InChIKey is BNAWEHGHONRQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-4-14(3)10(2)7-8-15(14,13(17)20)19-12(16)11-6-5-9-18-11/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,20).
What are the key properties of 2-ethyl-1-(furan-2-carbonyloxy)-2,3-dimethylcyclopentane-1-carbothioic S-acid?
2-ethyl-1-(furan-2-carbonyloxy)-2,3-dimethylcyclopentane-1-carbothioic S-acid has a molecular weight of 296.39 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(furan-2-carbonyloxy)-2,3-dimethylcyclopentane-1-carbothioic S-acid is sourced from PubChem (CID 90974759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).