7-ethylsulfanyl-6-ethylsulfanylcarbonyl-7-oxoheptanoic acid

C12H20O4S2 — CID 10708806

IUPAC7-ethylsulfanyl-6-ethylsulfanylcarbonyl-7-oxoheptanoic acid
SMILESCCSC(=O)C(CCCCC(=O)O)C(=O)SCC
InChIInChI=1S/C12H20O4S2/c1-3-17-11(15)9(12(16)18-4-2)7-5-6-8-10(13)14/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyJLPAVCUBRKNICG-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.81
Rot. Bonds9

About 7-ethylsulfanyl-6-ethylsulfanylcarbonyl-7-oxoheptanoic acid

7-ethylsulfanyl-6-ethylsulfanylcarbonyl-7-oxoheptanoic acid (PubChem CID 10708806) has the molecular formula C12H20O4S2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 7-ethylsulfanyl-6-ethylsulfanylcarbonyl-7-oxoheptanoic acid.

Molecular Properties

Compound Name7-ethylsulfanyl-6-ethylsulfanylcarbonyl-7-oxoheptanoic acid
PubChem CID10708806
Molecular FormulaC12H20O4S2
Molecular Weight292.42 g/mol
Exact Mass292.08
IUPAC Name7-ethylsulfanyl-6-ethylsulfanylcarbonyl-7-oxoheptanoic acid
SMILESCCSC(=O)C(CCCCC(=O)O)C(=O)SCC
InChIInChI=1S/C12H20O4S2/c1-3-17-11(15)9(12(16)18-4-2)7-5-6-8-10(13)14/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyJLPAVCUBRKNICG-UHFFFAOYSA-N
XLogP2.81
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-ethylsulfanyl-6-ethylsulfanylcarbonyl-7-oxoheptanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-(3-Methylsulfanyl-propyl)-pentanedioic acid
CID 11790725
6,8-Bis(acetylthio)octanoic acid
CID 9926084
2-[2-(Thiolan-2-yl)ethyl]decanoic acid
CID 156022052
4-(Ethylsulfanyl)cyclohexane-1-carboxylic acid
CID 84009764
8-Methyl-2-(6-methylheptyl)-2-(6-methylheptylsulfanyl)nonanoic acid
CID 20479959
2-Methyl-2-(7,7,7-trifluoroheptylsulfanyl)heptanoic acid
CID 174648387
2-Methyl-2-(4,4,4-trifluorobutylsulfanyl)heptanoic acid
CID 174660140
2-Methyl-2-(6,6,6-trifluorohexylsulfanyl)heptanoic acid
CID 174660199
2-(3-Fluoropropylsulfanyl)-2-methylheptanoic acid
CID 174660211
2-(7,7-Difluoroheptylsulfanyl)-2-methylheptanoic acid
CID 174721827
2-(4,4-Difluoroheptylsulfanyl)-2-methylheptanoic acid
CID 174721842
2-(4,4-Difluorohexylsulfanyl)-2-methylheptanoic acid
CID 174721853

Frequently Asked Questions

What is the IUPAC name of 7-ethylsulfanyl-6-ethylsulfanylcarbonyl-7-oxoheptanoic acid?
The IUPAC name of 7-ethylsulfanyl-6-ethylsulfanylcarbonyl-7-oxoheptanoic acid (CID 10708806) is 7-ethylsulfanyl-6-ethylsulfanylcarbonyl-7-oxoheptanoic acid.
What is the SMILES notation for 7-ethylsulfanyl-6-ethylsulfanylcarbonyl-7-oxoheptanoic acid?
The canonical SMILES for 7-ethylsulfanyl-6-ethylsulfanylcarbonyl-7-oxoheptanoic acid is CCSC(=O)C(CCCCC(=O)O)C(=O)SCC.
What is the InChIKey of 7-ethylsulfanyl-6-ethylsulfanylcarbonyl-7-oxoheptanoic acid?
The InChIKey is JLPAVCUBRKNICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S2/c1-3-17-11(15)9(12(16)18-4-2)7-5-6-8-10(13)14/h9H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 7-ethylsulfanyl-6-ethylsulfanylcarbonyl-7-oxoheptanoic acid?
7-ethylsulfanyl-6-ethylsulfanylcarbonyl-7-oxoheptanoic acid has a molecular weight of 292.42 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylsulfanyl-6-ethylsulfanylcarbonyl-7-oxoheptanoic acid is sourced from PubChem (CID 10708806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).