3-sulfanylidenebutyl 2-amino-4-oxobutanoate

C8H13NO3S — CID 159510015

IUPAC3-sulfanylidenebutyl 2-amino-4-oxobutanoate
SMILESCC(=S)CCOC(=O)C(N)CC=O
InChIInChI=1S/C8H13NO3S/c1-6(13)3-5-12-8(11)7(9)2-4-10/h4,7H,2-3,5,9H2,1H3
InChIKeyMAMBFZWXPDXRKQ-UHFFFAOYSA-N
MW203.26 g/mol
LogP0.23
Rot. Bonds6

About 3-sulfanylidenebutyl 2-amino-4-oxobutanoate

3-sulfanylidenebutyl 2-amino-4-oxobutanoate (PubChem CID 159510015) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is 3-sulfanylidenebutyl 2-amino-4-oxobutanoate.

Molecular Properties

Compound Name3-sulfanylidenebutyl 2-amino-4-oxobutanoate
PubChem CID159510015
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name3-sulfanylidenebutyl 2-amino-4-oxobutanoate
SMILESCC(=S)CCOC(=O)C(N)CC=O
InChIInChI=1S/C8H13NO3S/c1-6(13)3-5-12-8(11)7(9)2-4-10/h4,7H,2-3,5,9H2,1H3
InChIKeyMAMBFZWXPDXRKQ-UHFFFAOYSA-N
XLogP0.23
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-sulfanylidenebutyl 2-amino-4-oxobutanoate?
The IUPAC name of 3-sulfanylidenebutyl 2-amino-4-oxobutanoate (CID 159510015) is 3-sulfanylidenebutyl 2-amino-4-oxobutanoate.
What is the SMILES notation for 3-sulfanylidenebutyl 2-amino-4-oxobutanoate?
The canonical SMILES for 3-sulfanylidenebutyl 2-amino-4-oxobutanoate is CC(=S)CCOC(=O)C(N)CC=O.
What is the InChIKey of 3-sulfanylidenebutyl 2-amino-4-oxobutanoate?
The InChIKey is MAMBFZWXPDXRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-6(13)3-5-12-8(11)7(9)2-4-10/h4,7H,2-3,5,9H2,1H3.
What are the key properties of 3-sulfanylidenebutyl 2-amino-4-oxobutanoate?
3-sulfanylidenebutyl 2-amino-4-oxobutanoate has a molecular weight of 203.26 g/mol, XLogP of 0.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylidenebutyl 2-amino-4-oxobutanoate is sourced from PubChem (CID 159510015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).