methyl 2-[bis(3-sulfanylidenebutyl)amino]-4-oxobutanoate

C13H21NO3S2 — CID 175837539

IUPACmethyl 2-[bis(3-sulfanylidenebutyl)amino]-4-oxobutanoate
SMILESCOC(=O)C(CC=O)N(CCC(C)=S)CCC(C)=S
InChIInChI=1S/C13H21NO3S2/c1-10(18)4-7-14(8-5-11(2)19)12(6-9-15)13(16)17-3/h9,12H,4-8H2,1-3H3
InChIKeyXAJZDQIJHSYVQO-UHFFFAOYSA-N
MW303.45 g/mol
LogP1.98
Rot. Bonds10

About methyl 2-[bis(3-sulfanylidenebutyl)amino]-4-oxobutanoate

methyl 2-[bis(3-sulfanylidenebutyl)amino]-4-oxobutanoate (PubChem CID 175837539) has the molecular formula C13H21NO3S2 and a molecular weight of 303.45 g/mol. Its IUPAC name is methyl 2-[bis(3-sulfanylidenebutyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[bis(3-sulfanylidenebutyl)amino]-4-oxobutanoate
PubChem CID175837539
Molecular FormulaC13H21NO3S2
Molecular Weight303.45 g/mol
Exact Mass303.10
IUPAC Namemethyl 2-[bis(3-sulfanylidenebutyl)amino]-4-oxobutanoate
SMILESCOC(=O)C(CC=O)N(CCC(C)=S)CCC(C)=S
InChIInChI=1S/C13H21NO3S2/c1-10(18)4-7-14(8-5-11(2)19)12(6-9-15)13(16)17-3/h9,12H,4-8H2,1-3H3
InChIKeyXAJZDQIJHSYVQO-UHFFFAOYSA-N
XLogP1.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[acetyloxymethyl(methoxycarbonyl)amino]-4-oxobutanoate
CID 122213128
methyl 2-[(3-methoxy-3-oxopropyl)-propylamino]butanoate
CID 18914281
methyl (2S)-2-methoxy-4-oxobutanoate
CID 130736035
methyl 2-bromo-4-oxobutanoate
CID 141401171
methyl 2-(2-oxoethyl)but-3-enoate
CID 123768529
methyl 2-[bis(3-oxo-4-sulfanylbutyl)amino]-4-methoxybutanoate
CID 141444190
Methyl 4-oxo-2-(silyloxy)butanoate
CID 78067713
methyl 4-methyl-6-oxohexanoate
CID 24976623
ethene;methyl 2-(methylamino)-4-oxobutanoate
CID 158257207
methyl (2R)-2-(diethylamino)butanoate
CID 30030921
methyl 2-[acetyl(fluoro)amino]-3-sulfanylpropanoate
CID 88726103
ethyl 2-[2-methoxyethyl-(3-methoxy-3-oxopropyl)amino]butanoate
CID 113330797

Frequently Asked Questions

What is the IUPAC name of methyl 2-[bis(3-sulfanylidenebutyl)amino]-4-oxobutanoate?
The IUPAC name of methyl 2-[bis(3-sulfanylidenebutyl)amino]-4-oxobutanoate (CID 175837539) is methyl 2-[bis(3-sulfanylidenebutyl)amino]-4-oxobutanoate.
What is the SMILES notation for methyl 2-[bis(3-sulfanylidenebutyl)amino]-4-oxobutanoate?
The canonical SMILES for methyl 2-[bis(3-sulfanylidenebutyl)amino]-4-oxobutanoate is COC(=O)C(CC=O)N(CCC(C)=S)CCC(C)=S.
What is the InChIKey of methyl 2-[bis(3-sulfanylidenebutyl)amino]-4-oxobutanoate?
The InChIKey is XAJZDQIJHSYVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S2/c1-10(18)4-7-14(8-5-11(2)19)12(6-9-15)13(16)17-3/h9,12H,4-8H2,1-3H3.
What are the key properties of methyl 2-[bis(3-sulfanylidenebutyl)amino]-4-oxobutanoate?
methyl 2-[bis(3-sulfanylidenebutyl)amino]-4-oxobutanoate has a molecular weight of 303.45 g/mol, XLogP of 1.98, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[bis(3-sulfanylidenebutyl)amino]-4-oxobutanoate is sourced from PubChem (CID 175837539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).