methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate

C9H16O4S — CID 43617617

IUPACmethyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate
SMILESCOC(=O)CCCSCCC(=O)OC
InChIInChI=1S/C9H16O4S/c1-12-8(10)4-3-6-14-7-5-9(11)13-2/h3-7H2,1-2H3
InChIKeyLVFREUXMJCXHPG-UHFFFAOYSA-N
MW220.29 g/mol
LogP1.24
Rot. Bonds7

About methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate

methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate (PubChem CID 43617617) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate
PubChem CID43617617
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Namemethyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate
SMILESCOC(=O)CCCSCCC(=O)OC
InChIInChI=1S/C9H16O4S/c1-12-8(10)4-3-6-14-7-5-9(11)13-2/h3-7H2,1-2H3
InChIKeyLVFREUXMJCXHPG-UHFFFAOYSA-N
XLogP1.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxy-4-oxobutyl)sulfanylpropanoic acid
CID 43377714
methyl 4-(3-hydroxypropylsulfanyl)butanoate
CID 64981507
methyl 3-octadecylsulfanylpropanoate
CID 13036424
methyl 6-butylsulfanylhexanoate
CID 158863946
methyl 13-butylsulfanyltridecanoate
CID 91736181
methyl 11-(2-aminoethylsulfanyl)undecanoate
CID 102429675
methyl 3-(3-hydrazinyl-3-oxopropyl)sulfanylpropanoate
CID 63580489
methyl 4-(2-amino-2-sulfanylideneethyl)sulfanylbutanoate
CID 82182340
methyl 3-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylpropanoate
CID 130272723
methyl 3-(2-isocyanoethylsulfanyl)propanoate
CID 100961877
methyl 3-[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylpropanoate
CID 102005460
3-(4-methoxy-4-oxobutyl)sulfanyl-2-methylpropanoic acid
CID 64916290

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate?
The IUPAC name of methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate (CID 43617617) is methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate.
What is the SMILES notation for methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate?
The canonical SMILES for methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate is COC(=O)CCCSCCC(=O)OC.
What is the InChIKey of methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate?
The InChIKey is LVFREUXMJCXHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-12-8(10)4-3-6-14-7-5-9(11)13-2/h3-7H2,1-2H3.
What are the key properties of methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate?
methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate has a molecular weight of 220.29 g/mol, XLogP of 1.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate is sourced from PubChem (CID 43617617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).