methanethiol;pyrrolidine-2-carboxylic acid

C6H13NO2S — CID 156719137

IUPACmethanethiol;pyrrolidine-2-carboxylic acid
SMILESCS.O=C(O)C1CCCN1
InChIInChI=1S/C5H9NO2.CH4S/c7-5(8)4-2-1-3-6-4;1-2/h4,6H,1-3H2,(H,7,8);2H,1H3
InChIKeyHEAUOVLMMKMUMO-UHFFFAOYSA-N
MW163.24 g/mol
LogP0.37
Rot. Bonds1

About methanethiol;pyrrolidine-2-carboxylic acid

methanethiol;pyrrolidine-2-carboxylic acid (PubChem CID 156719137) has the molecular formula C6H13NO2S and a molecular weight of 163.24 g/mol. Its IUPAC name is methanethiol;pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Namemethanethiol;pyrrolidine-2-carboxylic acid
PubChem CID156719137
Molecular FormulaC6H13NO2S
Molecular Weight163.24 g/mol
Exact Mass163.07
IUPAC Namemethanethiol;pyrrolidine-2-carboxylic acid
SMILESCS.O=C(O)C1CCCN1
InChIInChI=1S/C5H9NO2.CH4S/c7-5(8)4-2-1-3-6-4;1-2/h4,6H,1-3H2,(H,7,8);2H,1H3
InChIKeyHEAUOVLMMKMUMO-UHFFFAOYSA-N
XLogP0.37
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 145362144
CID 145362144
hydrogen peroxide;(2S)-pyrrolidine-2-carboxylic acid
CID 158114560
pyrrolidine-2-carboxylic acid
CID 614
(213C)azolidine-2-carboxylic acid
CID 10290769
argon;(2S)-pyrrolidine-2-carboxylic acid
CID 160825816
pyrrolidine-2-carboxylic acid;yttrium
CID 21344974
potassium (2R)-pyrrolidine-2-carboxylic acid
CID 177481174
(2R)-pyrrolidine-2-carboxylic acid;zinc
CID 175434284
bis((2S)-pyrrolidine-2-carboxylic acid);hydrate
CID 67110713
pyrrolidine-2-carboxylic acid;silver
CID 87701112
carbonic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 70552648
aluminum;pyrrolidine-2-carboxylic acid;zirconium(2+)
CID 19939640

Frequently Asked Questions

What is the IUPAC name of methanethiol;pyrrolidine-2-carboxylic acid?
The IUPAC name of methanethiol;pyrrolidine-2-carboxylic acid (CID 156719137) is methanethiol;pyrrolidine-2-carboxylic acid.
What is the SMILES notation for methanethiol;pyrrolidine-2-carboxylic acid?
The canonical SMILES for methanethiol;pyrrolidine-2-carboxylic acid is CS.O=C(O)C1CCCN1.
What is the InChIKey of methanethiol;pyrrolidine-2-carboxylic acid?
The InChIKey is HEAUOVLMMKMUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2.CH4S/c7-5(8)4-2-1-3-6-4;1-2/h4,6H,1-3H2,(H,7,8);2H,1H3.
What are the key properties of methanethiol;pyrrolidine-2-carboxylic acid?
methanethiol;pyrrolidine-2-carboxylic acid has a molecular weight of 163.24 g/mol, XLogP of 0.37, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanethiol;pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 156719137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).