S-[2-(2-methylbutanoylamino)butyl] ethanethioate

C11H21NO2S — CID 22091047

IUPACS-[2-(2-methylbutanoylamino)butyl] ethanethioate
SMILESCCC(CSC(C)=O)NC(=O)C(C)CC
InChIInChI=1S/C11H21NO2S/c1-5-8(3)11(14)12-10(6-2)7-15-9(4)13/h8,10H,5-7H2,1-4H3,(H,12,14)
InChIKeyDCTASQMSYRDETJ-UHFFFAOYSA-N
MW231.36 g/mol
LogP2.21
Rot. Bonds6

About S-[2-(2-methylbutanoylamino)butyl] ethanethioate

S-[2-(2-methylbutanoylamino)butyl] ethanethioate (PubChem CID 22091047) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is S-[2-(2-methylbutanoylamino)butyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(2-methylbutanoylamino)butyl] ethanethioate
PubChem CID22091047
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC NameS-[2-(2-methylbutanoylamino)butyl] ethanethioate
SMILESCCC(CSC(C)=O)NC(=O)C(C)CC
InChIInChI=1S/C11H21NO2S/c1-5-8(3)11(14)12-10(6-2)7-15-9(4)13/h8,10H,5-7H2,1-4H3,(H,12,14)
InChIKeyDCTASQMSYRDETJ-UHFFFAOYSA-N
XLogP2.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-1-hydroxybutan-2-yl]-2-methylbutanamide
CID 103919845
S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
CID 142747746
2-methyl-3-(1-methylsulfanylbutan-2-ylamino)-3-oxopropanoic acid
CID 114899029
2-(2-methylbutanoylamino)propanoic acid
CID 14758658
N-[(2R)-butan-2-yl]-2-methylbutanamide
CID 88542995
N-(1,4-dihydroxybutan-2-yl)-2-methylbutanamide
CID 59861010
S-(2-methyl-3-oxobutyl) ethanethioate;molecular iodine
CID 161490913
3-amino-N-(1-hydroxybutan-2-yl)-2-methylpropanamide
CID 62668866
S-[2-acetamido-3-(methylamino)-3-oxopropyl] ethanethioate
CID 130369900
(2S)-2-amino-4-methyl-N-(1-methylsulfanylbutan-2-yl)pentanamide
CID 103951305
(2S)-2-amino-N-pentan-3-ylpropanamide
CID 14333664
2-(acetylsulfanylmethyl)-3-ethylpentanoic acid
CID 139677505

Frequently Asked Questions

What is the IUPAC name of S-[2-(2-methylbutanoylamino)butyl] ethanethioate?
The IUPAC name of S-[2-(2-methylbutanoylamino)butyl] ethanethioate (CID 22091047) is S-[2-(2-methylbutanoylamino)butyl] ethanethioate.
What is the SMILES notation for S-[2-(2-methylbutanoylamino)butyl] ethanethioate?
The canonical SMILES for S-[2-(2-methylbutanoylamino)butyl] ethanethioate is CCC(CSC(C)=O)NC(=O)C(C)CC.
What is the InChIKey of S-[2-(2-methylbutanoylamino)butyl] ethanethioate?
The InChIKey is DCTASQMSYRDETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-5-8(3)11(14)12-10(6-2)7-15-9(4)13/h8,10H,5-7H2,1-4H3,(H,12,14).
What are the key properties of S-[2-(2-methylbutanoylamino)butyl] ethanethioate?
S-[2-(2-methylbutanoylamino)butyl] ethanethioate has a molecular weight of 231.36 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(2-methylbutanoylamino)butyl] ethanethioate is sourced from PubChem (CID 22091047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).