2-(1-ethylsulfanyl-1-oxopropan-2-yl)-3,3-dimethylpentanoic acid

C12H22O3S — CID 18723748

IUPAC2-(1-ethylsulfanyl-1-oxopropan-2-yl)-3,3-dimethylpentanoic acid
SMILESCCSC(=O)C(C)C(C(=O)O)C(C)(C)CC
InChIInChI=1S/C12H22O3S/c1-6-12(4,5)9(10(13)14)8(3)11(15)16-7-2/h8-9H,6-7H2,1-5H3,(H,13,14)
InChIKeyNUSVKPBXOLPUPW-UHFFFAOYSA-N
MW246.37 g/mol
LogP3.04
Rot. Bonds6

About 2-(1-ethylsulfanyl-1-oxopropan-2-yl)-3,3-dimethylpentanoic acid

2-(1-ethylsulfanyl-1-oxopropan-2-yl)-3,3-dimethylpentanoic acid (PubChem CID 18723748) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is 2-(1-ethylsulfanyl-1-oxopropan-2-yl)-3,3-dimethylpentanoic acid.

Molecular Properties

Compound Name2-(1-ethylsulfanyl-1-oxopropan-2-yl)-3,3-dimethylpentanoic acid
PubChem CID18723748
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Name2-(1-ethylsulfanyl-1-oxopropan-2-yl)-3,3-dimethylpentanoic acid
SMILESCCSC(=O)C(C)C(C(=O)O)C(C)(C)CC
InChIInChI=1S/C12H22O3S/c1-6-12(4,5)9(10(13)14)8(3)11(15)16-7-2/h8-9H,6-7H2,1-5H3,(H,13,14)
InChIKeyNUSVKPBXOLPUPW-UHFFFAOYSA-N
XLogP3.04
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Tert-butyl-2-(6,6-difluorohexylsulfanyl)-4-methylpentanoic acid
CID 151659442
(2S)-2-(acetylsulfanylmethyl)hexanoic acid
CID 12084281
2-(1-Acetylsulfanylethyl)-4-methylpentanoic acid
CID 13937478
2-(2-Methylsulfanylethyl)pentanoic acid
CID 14743004
5-Acetylsulfanyl-2-(2-methylpropyl)-4-oxopentanoic acid
CID 15408637
2-(Acetylsulfanylmethyl)hexanoic acid
CID 17855242
2-Acetylsulfanyl-4,4-dimethylpentanoic acid
CID 18915941
2-Butyl-2-(2-carboxyethylsulfanylmethyl)hexanoic acid
CID 19793979
2,2-Dimethyl-3-propylsulfanylcyclopropane-1-carboxylic acid
CID 20304948
3-[2-(3-Tert-butyl-4-carboxyhexyl)sulfanylethyl]-2-ethyl-4,4-dimethylpentanoic acid
CID 21395554
2-(Thian-4-yl)butanoic acid
CID 22633943
6-(5-Carboxy-4,4-dimethylpentyl)sulfanyl-3,3-dimethylhexanoic acid
CID 22743163

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylsulfanyl-1-oxopropan-2-yl)-3,3-dimethylpentanoic acid?
The IUPAC name of 2-(1-ethylsulfanyl-1-oxopropan-2-yl)-3,3-dimethylpentanoic acid (CID 18723748) is 2-(1-ethylsulfanyl-1-oxopropan-2-yl)-3,3-dimethylpentanoic acid.
What is the SMILES notation for 2-(1-ethylsulfanyl-1-oxopropan-2-yl)-3,3-dimethylpentanoic acid?
The canonical SMILES for 2-(1-ethylsulfanyl-1-oxopropan-2-yl)-3,3-dimethylpentanoic acid is CCSC(=O)C(C)C(C(=O)O)C(C)(C)CC.
What is the InChIKey of 2-(1-ethylsulfanyl-1-oxopropan-2-yl)-3,3-dimethylpentanoic acid?
The InChIKey is NUSVKPBXOLPUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-6-12(4,5)9(10(13)14)8(3)11(15)16-7-2/h8-9H,6-7H2,1-5H3,(H,13,14).
What are the key properties of 2-(1-ethylsulfanyl-1-oxopropan-2-yl)-3,3-dimethylpentanoic acid?
2-(1-ethylsulfanyl-1-oxopropan-2-yl)-3,3-dimethylpentanoic acid has a molecular weight of 246.37 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylsulfanyl-1-oxopropan-2-yl)-3,3-dimethylpentanoic acid is sourced from PubChem (CID 18723748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).