5-ethyl-3-methyl-1,1-dioxo-3,3a,4,5,6,6a-hexahydrocyclopenta[c]oxathiole-6-carbonitrile

C10H15NO3S — CID 147489916

IUPAC5-ethyl-3-methyl-1,1-dioxo-3,3a,4,5,6,6a-hexahydrocyclopenta[c]oxathiole-6-carbonitrile
SMILESCCC1CC2C(C)OS(=O)(=O)C2C1C#N
InChIInChI=1S/C10H15NO3S/c1-3-7-4-8-6(2)14-15(12,13)10(8)9(7)5-11/h6-10H,3-4H2,1-2H3
InChIKeyFFHSIPBIPPTTBG-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.29
Rot. Bonds1

About 5-ethyl-3-methyl-1,1-dioxo-3,3a,4,5,6,6a-hexahydrocyclopenta[c]oxathiole-6-carbonitrile

5-ethyl-3-methyl-1,1-dioxo-3,3a,4,5,6,6a-hexahydrocyclopenta[c]oxathiole-6-carbonitrile (PubChem CID 147489916) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 5-ethyl-3-methyl-1,1-dioxo-3,3a,4,5,6,6a-hexahydrocyclopenta[c]oxathiole-6-carbonitrile.

Molecular Properties

Compound Name5-ethyl-3-methyl-1,1-dioxo-3,3a,4,5,6,6a-hexahydrocyclopenta[c]oxathiole-6-carbonitrile
PubChem CID147489916
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name5-ethyl-3-methyl-1,1-dioxo-3,3a,4,5,6,6a-hexahydrocyclopenta[c]oxathiole-6-carbonitrile
SMILESCCC1CC2C(C)OS(=O)(=O)C2C1C#N
InChIInChI=1S/C10H15NO3S/c1-3-7-4-8-6(2)14-15(12,13)10(8)9(7)5-11/h6-10H,3-4H2,1-2H3
InChIKeyFFHSIPBIPPTTBG-UHFFFAOYSA-N
XLogP1.29
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3,5-diethylcyclopentane-1,2-dicarbonitrile
CID 170203759
5-ethyl-3,6-dimethyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-c]oxathiole 1,1-dioxide
CID 154558058
9-methyl-4,4-dioxo-4λ6-thia-5-azatricyclo[4.2.1.03,7]nonane-2-carbonitrile
CID 131965997
2,5-diethylbicyclo[2.1.0]pentane
CID 123547892
(2-ethyl-4-methylcyclopentyl)methyl cyanate
CID 139298599
(3R,4S)-4-ethyl-3-methyloxathietane 2,2-dioxide
CID 10820717
azane;3-ethyl-2-methyloxetane;dihydrate
CID 143363740
(1S,2R,6R)-2-ethyl-4-methylbicyclo[4.1.0]heptane
CID 144517019
3-ethyl-2-methylcyclohexane-1-carbonitrile
CID 166684475
4-ethyl-9-methyltricyclo[6.2.0.02,5]decane
CID 123785959
3,4-diethylthiane 1,1-dioxide
CID 89014095
1-ethyl-2-methyl-3-(3-methylcyclobutyl)cyclobutane
CID 91436616

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-methyl-1,1-dioxo-3,3a,4,5,6,6a-hexahydrocyclopenta[c]oxathiole-6-carbonitrile?
The IUPAC name of 5-ethyl-3-methyl-1,1-dioxo-3,3a,4,5,6,6a-hexahydrocyclopenta[c]oxathiole-6-carbonitrile (CID 147489916) is 5-ethyl-3-methyl-1,1-dioxo-3,3a,4,5,6,6a-hexahydrocyclopenta[c]oxathiole-6-carbonitrile.
What is the SMILES notation for 5-ethyl-3-methyl-1,1-dioxo-3,3a,4,5,6,6a-hexahydrocyclopenta[c]oxathiole-6-carbonitrile?
The canonical SMILES for 5-ethyl-3-methyl-1,1-dioxo-3,3a,4,5,6,6a-hexahydrocyclopenta[c]oxathiole-6-carbonitrile is CCC1CC2C(C)OS(=O)(=O)C2C1C#N.
What is the InChIKey of 5-ethyl-3-methyl-1,1-dioxo-3,3a,4,5,6,6a-hexahydrocyclopenta[c]oxathiole-6-carbonitrile?
The InChIKey is FFHSIPBIPPTTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-3-7-4-8-6(2)14-15(12,13)10(8)9(7)5-11/h6-10H,3-4H2,1-2H3.
What are the key properties of 5-ethyl-3-methyl-1,1-dioxo-3,3a,4,5,6,6a-hexahydrocyclopenta[c]oxathiole-6-carbonitrile?
5-ethyl-3-methyl-1,1-dioxo-3,3a,4,5,6,6a-hexahydrocyclopenta[c]oxathiole-6-carbonitrile has a molecular weight of 229.30 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-methyl-1,1-dioxo-3,3a,4,5,6,6a-hexahydrocyclopenta[c]oxathiole-6-carbonitrile is sourced from PubChem (CID 147489916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).