S-methyl (2S)-2-formamido-4-methylsulfanylbutanethioate

C7H13NO2S2 — CID 139253287

IUPACS-methyl (2S)-2-formamido-4-methylsulfanylbutanethioate
SMILESCSCC[C@H](NC=O)C(=O)SC
InChIInChI=1S/C7H13NO2S2/c1-11-4-3-6(8-5-9)7(10)12-2/h5-6H,3-4H2,1-2H3,(H,8,9)/t6-/m0/s1
InChIKeyMCSNWVLMSZRCPY-LURJTMIESA-N
MW207.32 g/mol
LogP0.74
Rot. Bonds6

About S-methyl (2S)-2-formamido-4-methylsulfanylbutanethioate

S-methyl (2S)-2-formamido-4-methylsulfanylbutanethioate (PubChem CID 139253287) has the molecular formula C7H13NO2S2 and a molecular weight of 207.32 g/mol. Its IUPAC name is S-methyl (2S)-2-formamido-4-methylsulfanylbutanethioate.

Molecular Properties

Compound NameS-methyl (2S)-2-formamido-4-methylsulfanylbutanethioate
PubChem CID139253287
Molecular FormulaC7H13NO2S2
Molecular Weight207.32 g/mol
Exact Mass207.04
IUPAC NameS-methyl (2S)-2-formamido-4-methylsulfanylbutanethioate
SMILESCSCC[C@H](NC=O)C(=O)SC
InChIInChI=1S/C7H13NO2S2/c1-11-4-3-6(8-5-9)7(10)12-2/h5-6H,3-4H2,1-2H3,(H,8,9)/t6-/m0/s1
InChIKeyMCSNWVLMSZRCPY-LURJTMIESA-N
XLogP0.74
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-4-methylsulfanylbutanethioate?
The IUPAC name of S-methyl (2S)-2-formamido-4-methylsulfanylbutanethioate (CID 139253287) is S-methyl (2S)-2-formamido-4-methylsulfanylbutanethioate.
What is the SMILES notation for S-methyl (2S)-2-formamido-4-methylsulfanylbutanethioate?
The canonical SMILES for S-methyl (2S)-2-formamido-4-methylsulfanylbutanethioate is CSCC[C@H](NC=O)C(=O)SC.
What is the InChIKey of S-methyl (2S)-2-formamido-4-methylsulfanylbutanethioate?
The InChIKey is MCSNWVLMSZRCPY-LURJTMIESA-N. The full InChI is InChI=1S/C7H13NO2S2/c1-11-4-3-6(8-5-9)7(10)12-2/h5-6H,3-4H2,1-2H3,(H,8,9)/t6-/m0/s1.
What are the key properties of S-methyl (2S)-2-formamido-4-methylsulfanylbutanethioate?
S-methyl (2S)-2-formamido-4-methylsulfanylbutanethioate has a molecular weight of 207.32 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (2S)-2-formamido-4-methylsulfanylbutanethioate is sourced from PubChem (CID 139253287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).