methyl 2-methyl-3-oxo-4-propylsulfanylbutanoate

C9H16O3S — CID 65129114

IUPACmethyl 2-methyl-3-oxo-4-propylsulfanylbutanoate
SMILESCCCSCC(=O)C(C)C(=O)OC
InChIInChI=1S/C9H16O3S/c1-4-5-13-6-8(10)7(2)9(11)12-3/h7H,4-6H2,1-3H3
InChIKeyBWQQUWOGKCWOOZ-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.51
Rot. Bonds6

About methyl 2-methyl-3-oxo-4-propylsulfanylbutanoate

methyl 2-methyl-3-oxo-4-propylsulfanylbutanoate (PubChem CID 65129114) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is methyl 2-methyl-3-oxo-4-propylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-oxo-4-propylsulfanylbutanoate
PubChem CID65129114
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Namemethyl 2-methyl-3-oxo-4-propylsulfanylbutanoate
SMILESCCCSCC(=O)C(C)C(=O)OC
InChIInChI=1S/C9H16O3S/c1-4-5-13-6-8(10)7(2)9(11)12-3/h7H,4-6H2,1-3H3
InChIKeyBWQQUWOGKCWOOZ-UHFFFAOYSA-N
XLogP1.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-methyl-3-oxo-4-propylsulfanylbutanoate 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

methyl 2-bromo-3-propylsulfanylpropanoate
CID 81092464
methyl 2-methyl-3-oxododecanoate
CID 86063741
methyl 4-chloro-2-methyl-3-oxobutanoate
CID 87134668
dimethyl 2-methyl-3-oxopentanedioate
CID 10943223
methyl 4-cyclopentylsulfanyl-2-methyl-3-oxobutanoate
CID 65140834
4-methyl-2-(2-propylsulfanylacetyl)pentanoic acid
CID 88698456
N-(1-amino-2,3-dimethylbutan-2-yl)-2-propylsulfanylacetamide
CID 119606876
methyl 4-(2-methylpropylsulfanyl)-3-oxo-2-propan-2-ylbutanoate
CID 65137180
methyl 3-decylsulfanyl-2-methylpropanoate
CID 66112872
1-O-heptyl 3-O-methyl 2-methylpropanedioate
CID 57077304
methyl 4-methoxy-2-methyl-3-oxoheptanoate
CID 116728016
methyl 5-(2-methoxyethoxy)-2-methyl-3-oxopentanoate
CID 102928780

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-oxo-4-propylsulfanylbutanoate?
The IUPAC name of methyl 2-methyl-3-oxo-4-propylsulfanylbutanoate (CID 65129114) is methyl 2-methyl-3-oxo-4-propylsulfanylbutanoate.
What is the SMILES notation for methyl 2-methyl-3-oxo-4-propylsulfanylbutanoate?
The canonical SMILES for methyl 2-methyl-3-oxo-4-propylsulfanylbutanoate is CCCSCC(=O)C(C)C(=O)OC.
What is the InChIKey of methyl 2-methyl-3-oxo-4-propylsulfanylbutanoate?
The InChIKey is BWQQUWOGKCWOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-4-5-13-6-8(10)7(2)9(11)12-3/h7H,4-6H2,1-3H3.
What are the key properties of methyl 2-methyl-3-oxo-4-propylsulfanylbutanoate?
methyl 2-methyl-3-oxo-4-propylsulfanylbutanoate has a molecular weight of 204.29 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-oxo-4-propylsulfanylbutanoate is sourced from PubChem (CID 65129114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).