S-methyl (2S)-2-formamido-3-methylbutanethioate

C7H13NO2S — CID 139253293

IUPACS-methyl (2S)-2-formamido-3-methylbutanethioate
SMILESCSC(=O)[C@@H](NC=O)C(C)C
InChIInChI=1S/C7H13NO2S/c1-5(2)6(8-4-9)7(10)11-3/h4-6H,1-3H3,(H,8,9)/t6-/m0/s1
InChIKeyXIQWICIDNGDZCM-LURJTMIESA-N
MW175.25 g/mol
LogP0.65
Rot. Bonds4

About S-methyl (2S)-2-formamido-3-methylbutanethioate

S-methyl (2S)-2-formamido-3-methylbutanethioate (PubChem CID 139253293) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is S-methyl (2S)-2-formamido-3-methylbutanethioate.

Molecular Properties

Compound NameS-methyl (2S)-2-formamido-3-methylbutanethioate
PubChem CID139253293
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC NameS-methyl (2S)-2-formamido-3-methylbutanethioate
SMILESCSC(=O)[C@@H](NC=O)C(C)C
InChIInChI=1S/C7H13NO2S/c1-5(2)6(8-4-9)7(10)11-3/h4-6H,1-3H3,(H,8,9)/t6-/m0/s1
InChIKeyXIQWICIDNGDZCM-LURJTMIESA-N
XLogP0.65
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.65
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-formamido-3-methylbutanethioate?
The IUPAC name of S-methyl (2S)-2-formamido-3-methylbutanethioate (CID 139253293) is S-methyl (2S)-2-formamido-3-methylbutanethioate.
What is the SMILES notation for S-methyl (2S)-2-formamido-3-methylbutanethioate?
The canonical SMILES for S-methyl (2S)-2-formamido-3-methylbutanethioate is CSC(=O)[C@@H](NC=O)C(C)C.
What is the InChIKey of S-methyl (2S)-2-formamido-3-methylbutanethioate?
The InChIKey is XIQWICIDNGDZCM-LURJTMIESA-N. The full InChI is InChI=1S/C7H13NO2S/c1-5(2)6(8-4-9)7(10)11-3/h4-6H,1-3H3,(H,8,9)/t6-/m0/s1.
What are the key properties of S-methyl (2S)-2-formamido-3-methylbutanethioate?
S-methyl (2S)-2-formamido-3-methylbutanethioate has a molecular weight of 175.25 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (2S)-2-formamido-3-methylbutanethioate is sourced from PubChem (CID 139253293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).