3-(2-ethylsulfanylethyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-one

C12H18OS — CID 10856756

IUPAC3-(2-ethylsulfanylethyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESCCSCCC1=C2CCCC2CC1=O
InChIInChI=1S/C12H18OS/c1-2-14-7-6-11-10-5-3-4-9(10)8-12(11)13/h9H,2-8H2,1H3
InChIKeyFRDNKHXGGXEALH-UHFFFAOYSA-N
MW210.34 g/mol
LogP3.20
Rot. Bonds4

About 3-(2-ethylsulfanylethyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-one

3-(2-ethylsulfanylethyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-one (PubChem CID 10856756) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is 3-(2-ethylsulfanylethyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name3-(2-ethylsulfanylethyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-one
PubChem CID10856756
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name3-(2-ethylsulfanylethyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESCCSCCC1=C2CCCC2CC1=O
InChIInChI=1S/C12H18OS/c1-2-14-7-6-11-10-5-3-4-9(10)8-12(11)13/h9H,2-8H2,1H3
InChIKeyFRDNKHXGGXEALH-UHFFFAOYSA-N
XLogP3.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2-ethylsulfanylethyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfanylethyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The IUPAC name of 3-(2-ethylsulfanylethyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-one (CID 10856756) is 3-(2-ethylsulfanylethyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for 3-(2-ethylsulfanylethyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for 3-(2-ethylsulfanylethyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-one is CCSCCC1=C2CCCC2CC1=O.
What is the InChIKey of 3-(2-ethylsulfanylethyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The InChIKey is FRDNKHXGGXEALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS/c1-2-14-7-6-11-10-5-3-4-9(10)8-12(11)13/h9H,2-8H2,1H3.
What are the key properties of 3-(2-ethylsulfanylethyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
3-(2-ethylsulfanylethyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-one has a molecular weight of 210.34 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfanylethyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 10856756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).