7-methylsulfanyl-2-oxo-3-propan-2-ylheptanoic acid

C11H20O3S — CID 150207985

IUPAC7-methylsulfanyl-2-oxo-3-propan-2-ylheptanoic acid
SMILESCSCCCCC(C(=O)C(=O)O)C(C)C
InChIInChI=1S/C11H20O3S/c1-8(2)9(10(12)11(13)14)6-4-5-7-15-3/h8-9H,4-7H2,1-3H3,(H,13,14)
InChIKeyFQWKSVMSZMRCHH-UHFFFAOYSA-N
MW232.34 g/mol
LogP2.45
Rot. Bonds8

About 7-methylsulfanyl-2-oxo-3-propan-2-ylheptanoic acid

7-methylsulfanyl-2-oxo-3-propan-2-ylheptanoic acid (PubChem CID 150207985) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is 7-methylsulfanyl-2-oxo-3-propan-2-ylheptanoic acid.

Molecular Properties

Compound Name7-methylsulfanyl-2-oxo-3-propan-2-ylheptanoic acid
PubChem CID150207985
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name7-methylsulfanyl-2-oxo-3-propan-2-ylheptanoic acid
SMILESCSCCCCC(C(=O)C(=O)O)C(C)C
InChIInChI=1S/C11H20O3S/c1-8(2)9(10(12)11(13)14)6-4-5-7-15-3/h8-9H,4-7H2,1-3H3,(H,13,14)
InChIKeyFQWKSVMSZMRCHH-UHFFFAOYSA-N
XLogP2.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-6-methylsulfanyl-2-propan-2-ylhexanoic acid
CID 103090352
2-(3-hydroxybutan-2-yloxy)-5-methylsulfanylpentanoic acid
CID 103377975
1,5-bis(methylsulfanyl)hexane
CID 56988432
(3S)-3-[[(2S)-2-hydrazinyl-4-methylsulfanylbutanoyl]amino]-4-methyl-2-oxopentanoic acid
CID 123864263
2-(2-methylsulfanylethyl)propanedioic acid
CID 87755273
2-(dihydroxyamino)-7-methylsulfanylheptanoate
CID 46878454
2-(dihydroxyamino)-10-methylsulfanyldecanoate
CID 46878452
2-chloro-N-(3-methylsulfanylpropyl)propanamide
CID 63965545
(2R)-2-amino-N-(3-methylsulfanylpropyl)propanamide
CID 63957568
N-(3-methylsulfanylpropyl)-2-sulfanylpropanamide
CID 107030299
2-methoxy-5-methylsulfanylpentanoic acid
CID 103090629
2-propan-2-ylheptadecanedioic acid;dihydrochloride
CID 89462936

Frequently Asked Questions

What is the IUPAC name of 7-methylsulfanyl-2-oxo-3-propan-2-ylheptanoic acid?
The IUPAC name of 7-methylsulfanyl-2-oxo-3-propan-2-ylheptanoic acid (CID 150207985) is 7-methylsulfanyl-2-oxo-3-propan-2-ylheptanoic acid.
What is the SMILES notation for 7-methylsulfanyl-2-oxo-3-propan-2-ylheptanoic acid?
The canonical SMILES for 7-methylsulfanyl-2-oxo-3-propan-2-ylheptanoic acid is CSCCCCC(C(=O)C(=O)O)C(C)C.
What is the InChIKey of 7-methylsulfanyl-2-oxo-3-propan-2-ylheptanoic acid?
The InChIKey is FQWKSVMSZMRCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-8(2)9(10(12)11(13)14)6-4-5-7-15-3/h8-9H,4-7H2,1-3H3,(H,13,14).
What are the key properties of 7-methylsulfanyl-2-oxo-3-propan-2-ylheptanoic acid?
7-methylsulfanyl-2-oxo-3-propan-2-ylheptanoic acid has a molecular weight of 232.34 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfanyl-2-oxo-3-propan-2-ylheptanoic acid is sourced from PubChem (CID 150207985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).