ethyl 3-cyclopropyl-2-ethoxycarbothioylsulfanyl-3-oxopropanoate

C11H16O4S2 — CID 11357869

IUPACethyl 3-cyclopropyl-2-ethoxycarbothioylsulfanyl-3-oxopropanoate
SMILESCCOC(=O)C(SC(=S)OCC)C(=O)C1CC1
InChIInChI=1S/C11H16O4S2/c1-3-14-10(13)9(8(12)7-5-6-7)17-11(16)15-4-2/h7,9H,3-6H2,1-2H3
InChIKeyXXSQMELBKYXENA-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.95
Rot. Bonds6

About ethyl 3-cyclopropyl-2-ethoxycarbothioylsulfanyl-3-oxopropanoate

ethyl 3-cyclopropyl-2-ethoxycarbothioylsulfanyl-3-oxopropanoate (PubChem CID 11357869) has the molecular formula C11H16O4S2 and a molecular weight of 276.38 g/mol. Its IUPAC name is ethyl 3-cyclopropyl-2-ethoxycarbothioylsulfanyl-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-cyclopropyl-2-ethoxycarbothioylsulfanyl-3-oxopropanoate
PubChem CID11357869
Molecular FormulaC11H16O4S2
Molecular Weight276.38 g/mol
Exact Mass276.05
IUPAC Nameethyl 3-cyclopropyl-2-ethoxycarbothioylsulfanyl-3-oxopropanoate
SMILESCCOC(=O)C(SC(=S)OCC)C(=O)C1CC1
InChIInChI=1S/C11H16O4S2/c1-3-14-10(13)9(8(12)7-5-6-7)17-11(16)15-4-2/h7,9H,3-6H2,1-2H3
InChIKeyXXSQMELBKYXENA-UHFFFAOYSA-N
XLogP1.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(cyclopropanecarbonyl)pentanoate
CID 83049474
diethyl 2-(4-methylpiperidine-1-carbothioyl)sulfanylpropanedioate
CID 134066419
2-ethoxycarbothioylsulfanylpropanoic acid
CID 23424291
propyl 2-ethoxycarbothioylsulfanylpropanoate
CID 167689890
diethyl 2-[(1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate
CID 139622070
ethyl 2-(4-methylcyclohexanecarbonyl)pentanoate
CID 83049892
ethyl 2-(cyclooctanecarbonyl)pentanoate
CID 83043739
ethyl 3-cyclopropyl-2-diethoxyphosphoryl-3-oxopropanoate
CID 86612914
ethyl 4-cyclopropyl-3-methyl-2,4-dioxobutanoate
CID 64919879
ethyl 2-(4-ethylcyclohexanecarbonyl)pentanoate
CID 83049003
O-ethyl [(3Z)-3-hydroxyiminopentan-2-yl]sulfanylmethanethioate
CID 177387615
O-ethyl 2-oxoundecan-3-ylsulfanylmethanethioate
CID 19006196

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclopropyl-2-ethoxycarbothioylsulfanyl-3-oxopropanoate?
The IUPAC name of ethyl 3-cyclopropyl-2-ethoxycarbothioylsulfanyl-3-oxopropanoate (CID 11357869) is ethyl 3-cyclopropyl-2-ethoxycarbothioylsulfanyl-3-oxopropanoate.
What is the SMILES notation for ethyl 3-cyclopropyl-2-ethoxycarbothioylsulfanyl-3-oxopropanoate?
The canonical SMILES for ethyl 3-cyclopropyl-2-ethoxycarbothioylsulfanyl-3-oxopropanoate is CCOC(=O)C(SC(=S)OCC)C(=O)C1CC1.
What is the InChIKey of ethyl 3-cyclopropyl-2-ethoxycarbothioylsulfanyl-3-oxopropanoate?
The InChIKey is XXSQMELBKYXENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S2/c1-3-14-10(13)9(8(12)7-5-6-7)17-11(16)15-4-2/h7,9H,3-6H2,1-2H3.
What are the key properties of ethyl 3-cyclopropyl-2-ethoxycarbothioylsulfanyl-3-oxopropanoate?
ethyl 3-cyclopropyl-2-ethoxycarbothioylsulfanyl-3-oxopropanoate has a molecular weight of 276.38 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclopropyl-2-ethoxycarbothioylsulfanyl-3-oxopropanoate is sourced from PubChem (CID 11357869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).