(2S)-3-(2-sulfanylidene-1,3-dihydropyrrol-4-yl)-2-(trimethylazaniumyl)propanoate

C10H16N2O2S — CID 58542492

IUPAC(2S)-3-(2-sulfanylidene-1,3-dihydropyrrol-4-yl)-2-(trimethylazaniumyl)propanoate
SMILESC[N+](C)(C)[C@@H](CC1=CNC(=S)C1)C(=O)[O-]
InChIInChI=1S/C10H16N2O2S/c1-12(2,3)8(10(13)14)4-7-5-9(15)11-6-7/h6,8H,4-5H2,1-3H3,(H-,11,13,14,15)/t8-/m0/s1
InChIKeyRSDOFBFMMZXYHV-QMMMGPOBSA-N
MW228.32 g/mol
LogP-0.59
Rot. Bonds4

About (2S)-3-(2-sulfanylidene-1,3-dihydropyrrol-4-yl)-2-(trimethylazaniumyl)propanoate

(2S)-3-(2-sulfanylidene-1,3-dihydropyrrol-4-yl)-2-(trimethylazaniumyl)propanoate (PubChem CID 58542492) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is (2S)-3-(2-sulfanylidene-1,3-dihydropyrrol-4-yl)-2-(trimethylazaniumyl)propanoate.

Molecular Properties

Compound Name(2S)-3-(2-sulfanylidene-1,3-dihydropyrrol-4-yl)-2-(trimethylazaniumyl)propanoate
PubChem CID58542492
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name(2S)-3-(2-sulfanylidene-1,3-dihydropyrrol-4-yl)-2-(trimethylazaniumyl)propanoate
SMILESC[N+](C)(C)[C@@H](CC1=CNC(=S)C1)C(=O)[O-]
InChIInChI=1S/C10H16N2O2S/c1-12(2,3)8(10(13)14)4-7-5-9(15)11-6-7/h6,8H,4-5H2,1-3H3,(H-,11,13,14,15)/t8-/m0/s1
InChIKeyRSDOFBFMMZXYHV-QMMMGPOBSA-N
XLogP-0.59
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(2S)-2-methanethioyl-2,3-dihydro-1H-imidazol-4-yl]-2-(trimethylazaniumyl)propanoate
CID 175597376
3-(3,4-dihydroxyphenyl)-2-(trimethylazaniumyl)propanoate
CID 162806885
(4R)-2-oxo-1,3-thiazolidine-4-carboxylic acid;(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate
CID 87320329
3-[2-[[5-[2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]diselanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate
CID 53251114
(2R)-3-(5,6-diiodo-1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate
CID 76764121
(2S)-3-[2-[(2R)-2-azaniumyl-2-carboxylatoethyl]seleninyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate
CID 90658809
(2S)-3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;(2S)-3-[4-[[5-[(2S)-2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-(4-sulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;hydrate
CID 159298584
(2R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-(trimethylazaniumyl)butanoate
CID 162812058
2-hydroxy-3-phenylpropanoate;tetramethylazanium
CID 19018133
2,2-diphenylacetate;(2-hydroxy-1-phenylethyl)-trimethylazanium;hydrobromide
CID 23623389
3-(2-methylprop-2-enoyloxy)-2-(trimethylazaniumyl)propanoate
CID 122612020
2-[dimethyl(phenyl)azaniumyl]acetate;hydrochloride
CID 171375902

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-sulfanylidene-1,3-dihydropyrrol-4-yl)-2-(trimethylazaniumyl)propanoate?
The IUPAC name of (2S)-3-(2-sulfanylidene-1,3-dihydropyrrol-4-yl)-2-(trimethylazaniumyl)propanoate (CID 58542492) is (2S)-3-(2-sulfanylidene-1,3-dihydropyrrol-4-yl)-2-(trimethylazaniumyl)propanoate.
What is the SMILES notation for (2S)-3-(2-sulfanylidene-1,3-dihydropyrrol-4-yl)-2-(trimethylazaniumyl)propanoate?
The canonical SMILES for (2S)-3-(2-sulfanylidene-1,3-dihydropyrrol-4-yl)-2-(trimethylazaniumyl)propanoate is C[N+](C)(C)[C@@H](CC1=CNC(=S)C1)C(=O)[O-].
What is the InChIKey of (2S)-3-(2-sulfanylidene-1,3-dihydropyrrol-4-yl)-2-(trimethylazaniumyl)propanoate?
The InChIKey is RSDOFBFMMZXYHV-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-12(2,3)8(10(13)14)4-7-5-9(15)11-6-7/h6,8H,4-5H2,1-3H3,(H-,11,13,14,15)/t8-/m0/s1.
What are the key properties of (2S)-3-(2-sulfanylidene-1,3-dihydropyrrol-4-yl)-2-(trimethylazaniumyl)propanoate?
(2S)-3-(2-sulfanylidene-1,3-dihydropyrrol-4-yl)-2-(trimethylazaniumyl)propanoate has a molecular weight of 228.32 g/mol, XLogP of -0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-sulfanylidene-1,3-dihydropyrrol-4-yl)-2-(trimethylazaniumyl)propanoate is sourced from PubChem (CID 58542492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).