(2,2-dimethyl-5-oxocyclopent-3-en-1-yl)-dimethylsulfanium

C9H15OS+ — CID 23535022

IUPAC(2,2-dimethyl-5-oxocyclopent-3-en-1-yl)-dimethylsulfanium
SMILESC[S+](C)C1C(=O)C=CC1(C)C
InChIInChI=1S/C9H15OS/c1-9(2)6-5-7(10)8(9)11(3)4/h5-6,8H,1-4H3/q+1
InChIKeySHYUHPBTTSKJKW-UHFFFAOYSA-N
MW171.28 g/mol
LogP1.40
Rot. Bonds1

About (2,2-dimethyl-5-oxocyclopent-3-en-1-yl)-dimethylsulfanium

(2,2-dimethyl-5-oxocyclopent-3-en-1-yl)-dimethylsulfanium (PubChem CID 23535022) has the molecular formula C9H15OS+ and a molecular weight of 171.28 g/mol. Its IUPAC name is (2,2-dimethyl-5-oxocyclopent-3-en-1-yl)-dimethylsulfanium.

Molecular Properties

Compound Name(2,2-dimethyl-5-oxocyclopent-3-en-1-yl)-dimethylsulfanium
PubChem CID23535022
Molecular FormulaC9H15OS+
Molecular Weight171.28 g/mol
Exact Mass171.08
IUPAC Name(2,2-dimethyl-5-oxocyclopent-3-en-1-yl)-dimethylsulfanium
SMILESC[S+](C)C1C(=O)C=CC1(C)C
InChIInChI=1S/C9H15OS/c1-9(2)6-5-7(10)8(9)11(3)4/h5-6,8H,1-4H3/q+1
InChIKeySHYUHPBTTSKJKW-UHFFFAOYSA-N
XLogP1.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.28
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethyl-4a,5,8,8a-tetrahydronaphthalen-1-one
CID 13108168
3-(2,2-dimethyl-5-oxocyclopent-3-en-1-yl)propanal
CID 14950194
4-hydroxy-4-methyl-5-phenylcyclopent-2-en-1-one
CID 10997780
ethenyl 4,4-dimethyl-7-oxo-1,3,3a,7a-tetrahydroisoindole-2-carboxylate
CID 67714078
4,4-dimethyl-5-(methylamino)cyclohex-2-en-1-one
CID 18320375
6-ethenyl-4,4-dimethylcyclohex-2-en-1-one
CID 18320097
6-(1-hydroxyethyl)-4,4-dimethylcyclohex-2-en-1-one
CID 18320357
6,6-dimethyl-2-(propan-2-ylamino)cyclohex-4-ene-1,3-dione
CID 59518498
5,5-dimethyl-2-oxocyclohex-3-ene-1-carboxamide
CID 140979530
(1S,5aR,9aS,9bR)-1-hydroxy-6,6-dimethyl-1,3,5,5a,9a,9b-hexahydrobenzo[e][2]benzofuran-9-one
CID 14433064
(3aR,6aS)-4,4,6a-trimethyl-3aH-pentalen-1-one
CID 162402216
(5,5-dimethyl-2-oxocyclohex-3-en-1-yl) formate
CID 18320359

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-5-oxocyclopent-3-en-1-yl)-dimethylsulfanium?
The IUPAC name of (2,2-dimethyl-5-oxocyclopent-3-en-1-yl)-dimethylsulfanium (CID 23535022) is (2,2-dimethyl-5-oxocyclopent-3-en-1-yl)-dimethylsulfanium.
What is the SMILES notation for (2,2-dimethyl-5-oxocyclopent-3-en-1-yl)-dimethylsulfanium?
The canonical SMILES for (2,2-dimethyl-5-oxocyclopent-3-en-1-yl)-dimethylsulfanium is C[S+](C)C1C(=O)C=CC1(C)C.
What is the InChIKey of (2,2-dimethyl-5-oxocyclopent-3-en-1-yl)-dimethylsulfanium?
The InChIKey is SHYUHPBTTSKJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15OS/c1-9(2)6-5-7(10)8(9)11(3)4/h5-6,8H,1-4H3/q+1.
What are the key properties of (2,2-dimethyl-5-oxocyclopent-3-en-1-yl)-dimethylsulfanium?
(2,2-dimethyl-5-oxocyclopent-3-en-1-yl)-dimethylsulfanium has a molecular weight of 171.28 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-5-oxocyclopent-3-en-1-yl)-dimethylsulfanium is sourced from PubChem (CID 23535022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).