S-[2-[butyl(methyl)amino]-2-oxoethyl] ethanethioate

C9H17NO2S — CID 19708694

IUPACS-[2-[butyl(methyl)amino]-2-oxoethyl] ethanethioate
SMILESCCCCN(C)C(=O)CSC(C)=O
InChIInChI=1S/C9H17NO2S/c1-4-5-6-10(3)9(12)7-13-8(2)11/h4-7H2,1-3H3
InChIKeyNWIORMKLTNRKDA-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.52
Rot. Bonds5

About S-[2-[butyl(methyl)amino]-2-oxoethyl] ethanethioate

S-[2-[butyl(methyl)amino]-2-oxoethyl] ethanethioate (PubChem CID 19708694) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is S-[2-[butyl(methyl)amino]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[butyl(methyl)amino]-2-oxoethyl] ethanethioate
PubChem CID19708694
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC NameS-[2-[butyl(methyl)amino]-2-oxoethyl] ethanethioate
SMILESCCCCN(C)C(=O)CSC(C)=O
InChIInChI=1S/C9H17NO2S/c1-4-5-6-10(3)9(12)7-13-8(2)11/h4-7H2,1-3H3
InChIKeyNWIORMKLTNRKDA-UHFFFAOYSA-N
XLogP1.52
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.52
H-Bond Donors ≤ 50
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-[2-[butyl(methyl)amino]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[butyl(methyl)amino]-2-oxoethyl] ethanethioate (CID 19708694) is S-[2-[butyl(methyl)amino]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[butyl(methyl)amino]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[butyl(methyl)amino]-2-oxoethyl] ethanethioate is CCCCN(C)C(=O)CSC(C)=O.
What is the InChIKey of S-[2-[butyl(methyl)amino]-2-oxoethyl] ethanethioate?
The InChIKey is NWIORMKLTNRKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-4-5-6-10(3)9(12)7-13-8(2)11/h4-7H2,1-3H3.
What are the key properties of S-[2-[butyl(methyl)amino]-2-oxoethyl] ethanethioate?
S-[2-[butyl(methyl)amino]-2-oxoethyl] ethanethioate has a molecular weight of 203.31 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[butyl(methyl)amino]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 19708694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).