2-sulfanylideneethyl (2S)-2-acetamido-3-(2,3-dihydrothiophen-2-yl)propanoate

C11H15NO3S2 — CID 88759666

IUPAC2-sulfanylideneethyl (2S)-2-acetamido-3-(2,3-dihydrothiophen-2-yl)propanoate
SMILESCC(=O)N[C@@H](CC1CC=CS1)C(=O)OCC=S
InChIInChI=1S/C11H15NO3S2/c1-8(13)12-10(11(14)15-4-5-16)7-9-3-2-6-17-9/h2,5-6,9-10H,3-4,7H2,1H3,(H,12,13)/t9?,10-/m0/s1
InChIKeyIYFGVKURQSWTNM-AXDSSHIGSA-N
MW273.38 g/mol
LogP1.44
Rot. Bonds6

About 2-sulfanylideneethyl (2S)-2-acetamido-3-(2,3-dihydrothiophen-2-yl)propanoate

2-sulfanylideneethyl (2S)-2-acetamido-3-(2,3-dihydrothiophen-2-yl)propanoate (PubChem CID 88759666) has the molecular formula C11H15NO3S2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-sulfanylideneethyl (2S)-2-acetamido-3-(2,3-dihydrothiophen-2-yl)propanoate.

Molecular Properties

Compound Name2-sulfanylideneethyl (2S)-2-acetamido-3-(2,3-dihydrothiophen-2-yl)propanoate
PubChem CID88759666
Molecular FormulaC11H15NO3S2
Molecular Weight273.38 g/mol
Exact Mass273.05
IUPAC Name2-sulfanylideneethyl (2S)-2-acetamido-3-(2,3-dihydrothiophen-2-yl)propanoate
SMILESCC(=O)N[C@@H](CC1CC=CS1)C(=O)OCC=S
InChIInChI=1S/C11H15NO3S2/c1-8(13)12-10(11(14)15-4-5-16)7-9-3-2-6-17-9/h2,5-6,9-10H,3-4,7H2,1H3,(H,12,13)/t9?,10-/m0/s1
InChIKeyIYFGVKURQSWTNM-AXDSSHIGSA-N
XLogP1.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylideneethyl (2S)-2-acetamido-3-(2,3-dihydrothiophen-2-yl)propanoate?
The IUPAC name of 2-sulfanylideneethyl (2S)-2-acetamido-3-(2,3-dihydrothiophen-2-yl)propanoate (CID 88759666) is 2-sulfanylideneethyl (2S)-2-acetamido-3-(2,3-dihydrothiophen-2-yl)propanoate.
What is the SMILES notation for 2-sulfanylideneethyl (2S)-2-acetamido-3-(2,3-dihydrothiophen-2-yl)propanoate?
The canonical SMILES for 2-sulfanylideneethyl (2S)-2-acetamido-3-(2,3-dihydrothiophen-2-yl)propanoate is CC(=O)N[C@@H](CC1CC=CS1)C(=O)OCC=S.
What is the InChIKey of 2-sulfanylideneethyl (2S)-2-acetamido-3-(2,3-dihydrothiophen-2-yl)propanoate?
The InChIKey is IYFGVKURQSWTNM-AXDSSHIGSA-N. The full InChI is InChI=1S/C11H15NO3S2/c1-8(13)12-10(11(14)15-4-5-16)7-9-3-2-6-17-9/h2,5-6,9-10H,3-4,7H2,1H3,(H,12,13)/t9?,10-/m0/s1.
What are the key properties of 2-sulfanylideneethyl (2S)-2-acetamido-3-(2,3-dihydrothiophen-2-yl)propanoate?
2-sulfanylideneethyl (2S)-2-acetamido-3-(2,3-dihydrothiophen-2-yl)propanoate has a molecular weight of 273.38 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylideneethyl (2S)-2-acetamido-3-(2,3-dihydrothiophen-2-yl)propanoate is sourced from PubChem (CID 88759666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).