methyl 4-butylsulfanyl-3-oxobutanoate

C9H16O3S — CID 14002636

IUPACmethyl 4-butylsulfanyl-3-oxobutanoate
SMILESCCCCSCC(=O)CC(=O)OC
InChIInChI=1S/C9H16O3S/c1-3-4-5-13-7-8(10)6-9(11)12-2/h3-7H2,1-2H3
InChIKeyNLTCTVVJAOXALM-UHFFFAOYSA-N
MW204.29 g/mol
LogP1.65
Rot. Bonds7

About methyl 4-butylsulfanyl-3-oxobutanoate

methyl 4-butylsulfanyl-3-oxobutanoate (PubChem CID 14002636) has the molecular formula C9H16O3S and a molecular weight of 204.29 g/mol. Its IUPAC name is methyl 4-butylsulfanyl-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-butylsulfanyl-3-oxobutanoate
PubChem CID14002636
Molecular FormulaC9H16O3S
Molecular Weight204.29 g/mol
Exact Mass204.08
IUPAC Namemethyl 4-butylsulfanyl-3-oxobutanoate
SMILESCCCCSCC(=O)CC(=O)OC
InChIInChI=1S/C9H16O3S/c1-3-4-5-13-7-8(10)6-9(11)12-2/h3-7H2,1-2H3
InChIKeyNLTCTVVJAOXALM-UHFFFAOYSA-N
XLogP1.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 51.65
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'}

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Related Compounds

methyl 4-ethylsulfanyl-3-oxobutanoate
CID 14002634
methyl 2-hexylsulfanylacetate
CID 12820437
methyl 4-(2-acetyloxyethylsulfanyl)-3-oxobutanoate
CID 54013359
methyl 5-butylsulfanyl-2,2-dimethyl-4-oxopentanoate
CID 15035410
methyl 13-butylsulfanyltridecanoate
CID 91736181
methyl 6-butylsulfanylhexanoate
CID 158863946
methyl 3-oxoheptanoate
CID 546075
(2S)-2-[(2-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid
CID 55205180
methyl 3-octadecylsulfanylpropanoate
CID 13036424
propan-2-yl 2-butylsulfanylacetate
CID 60716789
methyl 4-[6-(2,6-dichlorophenyl)hexylsulfanyl]-3-oxobutanoate
CID 10809587
copper methyl 3-oxoicosanoate
CID 158027661

Frequently Asked Questions

What is the IUPAC name of methyl 4-butylsulfanyl-3-oxobutanoate?
The IUPAC name of methyl 4-butylsulfanyl-3-oxobutanoate (CID 14002636) is methyl 4-butylsulfanyl-3-oxobutanoate.
What is the SMILES notation for methyl 4-butylsulfanyl-3-oxobutanoate?
The canonical SMILES for methyl 4-butylsulfanyl-3-oxobutanoate is CCCCSCC(=O)CC(=O)OC.
What is the InChIKey of methyl 4-butylsulfanyl-3-oxobutanoate?
The InChIKey is NLTCTVVJAOXALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3S/c1-3-4-5-13-7-8(10)6-9(11)12-2/h3-7H2,1-2H3.
What are the key properties of methyl 4-butylsulfanyl-3-oxobutanoate?
methyl 4-butylsulfanyl-3-oxobutanoate has a molecular weight of 204.29 g/mol, XLogP of 1.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-butylsulfanyl-3-oxobutanoate is sourced from PubChem (CID 14002636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).