S-methyl (2S)-2-formamidopropanethioate

C5H9NO2S — CID 139253286

IUPACS-methyl (2S)-2-formamidopropanethioate
SMILESCSC(=O)[C@H](C)NC=O
InChIInChI=1S/C5H9NO2S/c1-4(6-3-7)5(8)9-2/h3-4H,1-2H3,(H,6,7)/t4-/m0/s1
InChIKeyWMVHYFIFTYSYJJ-BYPYZUCNSA-N
MW147.20 g/mol
LogP0.01
Rot. Bonds3

About S-methyl (2S)-2-formamidopropanethioate

S-methyl (2S)-2-formamidopropanethioate (PubChem CID 139253286) has the molecular formula C5H9NO2S and a molecular weight of 147.20 g/mol. Its IUPAC name is S-methyl (2S)-2-formamidopropanethioate.

Molecular Properties

Compound NameS-methyl (2S)-2-formamidopropanethioate
PubChem CID139253286
Molecular FormulaC5H9NO2S
Molecular Weight147.20 g/mol
Exact Mass147.04
IUPAC NameS-methyl (2S)-2-formamidopropanethioate
SMILESCSC(=O)[C@H](C)NC=O
InChIInChI=1S/C5H9NO2S/c1-4(6-3-7)5(8)9-2/h3-4H,1-2H3,(H,6,7)/t4-/m0/s1
InChIKeyWMVHYFIFTYSYJJ-BYPYZUCNSA-N
XLogP0.01
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.20
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl (2S)-2-formamidopropanethioate?
The IUPAC name of S-methyl (2S)-2-formamidopropanethioate (CID 139253286) is S-methyl (2S)-2-formamidopropanethioate.
What is the SMILES notation for S-methyl (2S)-2-formamidopropanethioate?
The canonical SMILES for S-methyl (2S)-2-formamidopropanethioate is CSC(=O)[C@H](C)NC=O.
What is the InChIKey of S-methyl (2S)-2-formamidopropanethioate?
The InChIKey is WMVHYFIFTYSYJJ-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H9NO2S/c1-4(6-3-7)5(8)9-2/h3-4H,1-2H3,(H,6,7)/t4-/m0/s1.
What are the key properties of S-methyl (2S)-2-formamidopropanethioate?
S-methyl (2S)-2-formamidopropanethioate has a molecular weight of 147.20 g/mol, XLogP of 0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (2S)-2-formamidopropanethioate is sourced from PubChem (CID 139253286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).