S-methyl N-[2-oxo-2-(trimethyl-λ4-sulfanyl)ethyl]carbamothioate

C7H15NO2S2 — CID 91390420

IUPACS-methyl N-[2-oxo-2-(trimethyl-λ4-sulfanyl)ethyl]carbamothioate
SMILESCSC(=O)NCC(=O)S(C)(C)C
InChIInChI=1S/C7H15NO2S2/c1-11-7(10)8-5-6(9)12(2,3)4/h5H2,1-4H3,(H,8,10)
InChIKeyQITHJSKQZGDSHV-UHFFFAOYSA-N
MW209.34 g/mol
LogP1.28
Rot. Bonds2

About S-methyl N-[2-oxo-2-(trimethyl-λ4-sulfanyl)ethyl]carbamothioate

S-methyl N-[2-oxo-2-(trimethyl-λ4-sulfanyl)ethyl]carbamothioate (PubChem CID 91390420) has the molecular formula C7H15NO2S2 and a molecular weight of 209.34 g/mol. Its IUPAC name is S-methyl N-[2-oxo-2-(trimethyl-λ4-sulfanyl)ethyl]carbamothioate.

Molecular Properties

Compound NameS-methyl N-[2-oxo-2-(trimethyl-λ4-sulfanyl)ethyl]carbamothioate
PubChem CID91390420
Molecular FormulaC7H15NO2S2
Molecular Weight209.34 g/mol
Exact Mass209.05
IUPAC NameS-methyl N-[2-oxo-2-(trimethyl-λ4-sulfanyl)ethyl]carbamothioate
SMILESCSC(=O)NCC(=O)S(C)(C)C
InChIInChI=1S/C7H15NO2S2/c1-11-7(10)8-5-6(9)12(2,3)4/h5H2,1-4H3,(H,8,10)
InChIKeyQITHJSKQZGDSHV-UHFFFAOYSA-N
XLogP1.28
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl N-[2-oxo-2-(trimethyl-λ4-sulfanyl)ethyl]carbamothioate?
The IUPAC name of S-methyl N-[2-oxo-2-(trimethyl-λ4-sulfanyl)ethyl]carbamothioate (CID 91390420) is S-methyl N-[2-oxo-2-(trimethyl-λ4-sulfanyl)ethyl]carbamothioate.
What is the SMILES notation for S-methyl N-[2-oxo-2-(trimethyl-λ4-sulfanyl)ethyl]carbamothioate?
The canonical SMILES for S-methyl N-[2-oxo-2-(trimethyl-λ4-sulfanyl)ethyl]carbamothioate is CSC(=O)NCC(=O)S(C)(C)C.
What is the InChIKey of S-methyl N-[2-oxo-2-(trimethyl-λ4-sulfanyl)ethyl]carbamothioate?
The InChIKey is QITHJSKQZGDSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2S2/c1-11-7(10)8-5-6(9)12(2,3)4/h5H2,1-4H3,(H,8,10).
What are the key properties of S-methyl N-[2-oxo-2-(trimethyl-λ4-sulfanyl)ethyl]carbamothioate?
S-methyl N-[2-oxo-2-(trimethyl-λ4-sulfanyl)ethyl]carbamothioate has a molecular weight of 209.34 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-[2-oxo-2-(trimethyl-λ4-sulfanyl)ethyl]carbamothioate is sourced from PubChem (CID 91390420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).