(2S,3S)-3-methylthiirane-2-carboxylic acid

C4H6O2S — CID 55302886

IUPAC(2S,3S)-3-methylthiirane-2-carboxylic acid
SMILESC[C@@H]1S[C@H]1C(=O)O
InChIInChI=1S/C4H6O2S/c1-2-3(7-2)4(5)6/h2-3H,1H3,(H,5,6)/t2-,3+/m0/s1
InChIKeyHAJDLSWBCPEYJE-STHAYSLISA-N
MW118.16 g/mol
LogP0.57
Rot. Bonds1

About (2S,3S)-3-methylthiirane-2-carboxylic acid

(2S,3S)-3-methylthiirane-2-carboxylic acid (PubChem CID 55302886) has the molecular formula C4H6O2S and a molecular weight of 118.16 g/mol. Its IUPAC name is (2S,3S)-3-methylthiirane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-methylthiirane-2-carboxylic acid
PubChem CID55302886
Molecular FormulaC4H6O2S
Molecular Weight118.16 g/mol
Exact Mass118.01
IUPAC Name(2S,3S)-3-methylthiirane-2-carboxylic acid
SMILESC[C@@H]1S[C@H]1C(=O)O
InChIInChI=1S/C4H6O2S/c1-2-3(7-2)4(5)6/h2-3H,1H3,(H,5,6)/t2-,3+/m0/s1
InChIKeyHAJDLSWBCPEYJE-STHAYSLISA-N
XLogP0.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.16
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methylthiirane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-methylthiirane-2-carboxylic acid (CID 55302886) is (2S,3S)-3-methylthiirane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-methylthiirane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-methylthiirane-2-carboxylic acid is C[C@@H]1S[C@H]1C(=O)O.
What is the InChIKey of (2S,3S)-3-methylthiirane-2-carboxylic acid?
The InChIKey is HAJDLSWBCPEYJE-STHAYSLISA-N. The full InChI is InChI=1S/C4H6O2S/c1-2-3(7-2)4(5)6/h2-3H,1H3,(H,5,6)/t2-,3+/m0/s1.
What are the key properties of (2S,3S)-3-methylthiirane-2-carboxylic acid?
(2S,3S)-3-methylthiirane-2-carboxylic acid has a molecular weight of 118.16 g/mol, XLogP of 0.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methylthiirane-2-carboxylic acid is sourced from PubChem (CID 55302886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).