S-[[ethanethioyl(3-methylbutanoyl)amino]methyl] ethanethioate

C10H17NO2S2 — CID 88744647

IUPACS-[[ethanethioyl(3-methylbutanoyl)amino]methyl] ethanethioate
SMILESCC(=O)SCN(C(=O)CC(C)C)C(C)=S
InChIInChI=1S/C10H17NO2S2/c1-7(2)5-10(13)11(8(3)14)6-15-9(4)12/h7H,5-6H2,1-4H3
InChIKeySBEQMBWGUITCQQ-UHFFFAOYSA-N
MW247.38 g/mol
LogP2.45
Rot. Bonds4

About S-[[ethanethioyl(3-methylbutanoyl)amino]methyl] ethanethioate

S-[[ethanethioyl(3-methylbutanoyl)amino]methyl] ethanethioate (PubChem CID 88744647) has the molecular formula C10H17NO2S2 and a molecular weight of 247.38 g/mol. Its IUPAC name is S-[[ethanethioyl(3-methylbutanoyl)amino]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[ethanethioyl(3-methylbutanoyl)amino]methyl] ethanethioate
PubChem CID88744647
Molecular FormulaC10H17NO2S2
Molecular Weight247.38 g/mol
Exact Mass247.07
IUPAC NameS-[[ethanethioyl(3-methylbutanoyl)amino]methyl] ethanethioate
SMILESCC(=O)SCN(C(=O)CC(C)C)C(C)=S
InChIInChI=1S/C10H17NO2S2/c1-7(2)5-10(13)11(8(3)14)6-15-9(4)12/h7H,5-6H2,1-4H3
InChIKeySBEQMBWGUITCQQ-UHFFFAOYSA-N
XLogP2.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[[ethanethioyl(3-methylbutanoyl)amino]methyl] ethanethioate?
The IUPAC name of S-[[ethanethioyl(3-methylbutanoyl)amino]methyl] ethanethioate (CID 88744647) is S-[[ethanethioyl(3-methylbutanoyl)amino]methyl] ethanethioate.
What is the SMILES notation for S-[[ethanethioyl(3-methylbutanoyl)amino]methyl] ethanethioate?
The canonical SMILES for S-[[ethanethioyl(3-methylbutanoyl)amino]methyl] ethanethioate is CC(=O)SCN(C(=O)CC(C)C)C(C)=S.
What is the InChIKey of S-[[ethanethioyl(3-methylbutanoyl)amino]methyl] ethanethioate?
The InChIKey is SBEQMBWGUITCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S2/c1-7(2)5-10(13)11(8(3)14)6-15-9(4)12/h7H,5-6H2,1-4H3.
What are the key properties of S-[[ethanethioyl(3-methylbutanoyl)amino]methyl] ethanethioate?
S-[[ethanethioyl(3-methylbutanoyl)amino]methyl] ethanethioate has a molecular weight of 247.38 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[ethanethioyl(3-methylbutanoyl)amino]methyl] ethanethioate is sourced from PubChem (CID 88744647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).