3-(methylamino)thiirane-2-carboxylic acid

C4H7NO2S — CID 176706906

IUPAC3-(methylamino)thiirane-2-carboxylic acid
SMILESCNC1SC1C(=O)O
InChIInChI=1S/C4H7NO2S/c1-5-3-2(8-3)4(6)7/h2-3,5H,1H3,(H,6,7)
InChIKeyTXDUHWJIEXXGJK-UHFFFAOYSA-N
MW133.17 g/mol
LogP-0.27
Rot. Bonds2

About 3-(methylamino)thiirane-2-carboxylic acid

3-(methylamino)thiirane-2-carboxylic acid (PubChem CID 176706906) has the molecular formula C4H7NO2S and a molecular weight of 133.17 g/mol. Its IUPAC name is 3-(methylamino)thiirane-2-carboxylic acid.

Molecular Properties

Compound Name3-(methylamino)thiirane-2-carboxylic acid
PubChem CID176706906
Molecular FormulaC4H7NO2S
Molecular Weight133.17 g/mol
Exact Mass133.02
IUPAC Name3-(methylamino)thiirane-2-carboxylic acid
SMILESCNC1SC1C(=O)O
InChIInChI=1S/C4H7NO2S/c1-5-3-2(8-3)4(6)7/h2-3,5H,1H3,(H,6,7)
InChIKeyTXDUHWJIEXXGJK-UHFFFAOYSA-N
XLogP-0.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.17
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-methylthiirane-2-carboxylic acid
CID 55302886
carbonic acid;N-methylmethanamine
CID 173471204
6-methyl-3-sulfanylthiane-2-carboxylic acid
CID 139880191
1-[3-(methylamino)cyclobutyl]propan-1-one
CID 165469771
cis-(1S,2R)-2-(methylamino)cyclohexane-1-carboxylic acid
CID 66806131
trans-(1S,2S)-2-(methylamino)cyclohexane-1-carboxylic acid;hydrobromide
CID 118692709
(1S,2R,3S,4R)-3-(methylamino)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 66674234
bis(N-methylthiolan-3-amine);oxalic acid
CID 72716278
carbamothioic S-acid;methanol;methylcarbamothioic S-acid
CID 87335386
[3-(methylamino)cyclobutyl]carbamic acid
CID 90355719
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(methylamino)oxane-2-carboxylic acid
CID 152796008
methylcarbamoylazanide;yttrium
CID 59294756

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)thiirane-2-carboxylic acid?
The IUPAC name of 3-(methylamino)thiirane-2-carboxylic acid (CID 176706906) is 3-(methylamino)thiirane-2-carboxylic acid.
What is the SMILES notation for 3-(methylamino)thiirane-2-carboxylic acid?
The canonical SMILES for 3-(methylamino)thiirane-2-carboxylic acid is CNC1SC1C(=O)O.
What is the InChIKey of 3-(methylamino)thiirane-2-carboxylic acid?
The InChIKey is TXDUHWJIEXXGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO2S/c1-5-3-2(8-3)4(6)7/h2-3,5H,1H3,(H,6,7).
What are the key properties of 3-(methylamino)thiirane-2-carboxylic acid?
3-(methylamino)thiirane-2-carboxylic acid has a molecular weight of 133.17 g/mol, XLogP of -0.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)thiirane-2-carboxylic acid is sourced from PubChem (CID 176706906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).