2-(2-ethylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylic acid

C12H18O4S — CID 70462977

IUPAC2-(2-ethylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylic acid
SMILESCCSC(C)CC1CC(=O)CC(=O)C1C(=O)O
InChIInChI=1S/C12H18O4S/c1-3-17-7(2)4-8-5-9(13)6-10(14)11(8)12(15)16/h7-8,11H,3-6H2,1-2H3,(H,15,16)
InChIKeyHQCQEGUNHPZRGT-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.77
Rot. Bonds5

About 2-(2-ethylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylic acid

2-(2-ethylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylic acid (PubChem CID 70462977) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-(2-ethylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-ethylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylic acid
PubChem CID70462977
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name2-(2-ethylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylic acid
SMILESCCSC(C)CC1CC(=O)CC(=O)C1C(=O)O
InChIInChI=1S/C12H18O4S/c1-3-17-7(2)4-8-5-9(13)6-10(14)11(8)12(15)16/h7-8,11H,3-6H2,1-2H3,(H,15,16)
InChIKeyHQCQEGUNHPZRGT-UHFFFAOYSA-N
XLogP1.77
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 20336724
CID 20336724
CID 53676188
CID 53676188
CID 53993919
CID 53993919
CID 53993920
CID 53993920
CID 54042645
CID 54042645
CID 54159368
CID 54159368
CID 68281362
CID 68281362
CID 68281377
CID 68281377

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2-ethylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylic acid (CID 70462977) is 2-(2-ethylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2-ethylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2-ethylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylic acid is CCSC(C)CC1CC(=O)CC(=O)C1C(=O)O.
What is the InChIKey of 2-(2-ethylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylic acid?
The InChIKey is HQCQEGUNHPZRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-3-17-7(2)4-8-5-9(13)6-10(14)11(8)12(15)16/h7-8,11H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 2-(2-ethylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylic acid?
2-(2-ethylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylic acid has a molecular weight of 258.34 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanylpropyl)-4,6-dioxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 70462977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).