3-ethylsulfanyl-3-methyl-N-(1-sulfanylethyl)butanamide

C9H19NOS2 — CID 129225951

IUPAC3-ethylsulfanyl-3-methyl-N-(1-sulfanylethyl)butanamide
SMILESCCSC(C)(C)CC(=O)NC(C)S
InChIInChI=1S/C9H19NOS2/c1-5-13-9(3,4)6-8(11)10-7(2)12/h7,12H,5-6H2,1-4H3,(H,10,11)
InChIKeyUIHFTXWOAQYBPT-UHFFFAOYSA-N
MW221.39 g/mol
LogP2.30
Rot. Bonds5

About 3-ethylsulfanyl-3-methyl-N-(1-sulfanylethyl)butanamide

3-ethylsulfanyl-3-methyl-N-(1-sulfanylethyl)butanamide (PubChem CID 129225951) has the molecular formula C9H19NOS2 and a molecular weight of 221.39 g/mol. Its IUPAC name is 3-ethylsulfanyl-3-methyl-N-(1-sulfanylethyl)butanamide.

Molecular Properties

Compound Name3-ethylsulfanyl-3-methyl-N-(1-sulfanylethyl)butanamide
PubChem CID129225951
Molecular FormulaC9H19NOS2
Molecular Weight221.39 g/mol
Exact Mass221.09
IUPAC Name3-ethylsulfanyl-3-methyl-N-(1-sulfanylethyl)butanamide
SMILESCCSC(C)(C)CC(=O)NC(C)S
InChIInChI=1S/C9H19NOS2/c1-5-13-9(3,4)6-8(11)10-7(2)12/h7,12H,5-6H2,1-4H3,(H,10,11)
InChIKeyUIHFTXWOAQYBPT-UHFFFAOYSA-N
XLogP2.30
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.39
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-3-methyl-N-(1-sulfanylethyl)butanamide?
The IUPAC name of 3-ethylsulfanyl-3-methyl-N-(1-sulfanylethyl)butanamide (CID 129225951) is 3-ethylsulfanyl-3-methyl-N-(1-sulfanylethyl)butanamide.
What is the SMILES notation for 3-ethylsulfanyl-3-methyl-N-(1-sulfanylethyl)butanamide?
The canonical SMILES for 3-ethylsulfanyl-3-methyl-N-(1-sulfanylethyl)butanamide is CCSC(C)(C)CC(=O)NC(C)S.
What is the InChIKey of 3-ethylsulfanyl-3-methyl-N-(1-sulfanylethyl)butanamide?
The InChIKey is UIHFTXWOAQYBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS2/c1-5-13-9(3,4)6-8(11)10-7(2)12/h7,12H,5-6H2,1-4H3,(H,10,11).
What are the key properties of 3-ethylsulfanyl-3-methyl-N-(1-sulfanylethyl)butanamide?
3-ethylsulfanyl-3-methyl-N-(1-sulfanylethyl)butanamide has a molecular weight of 221.39 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-3-methyl-N-(1-sulfanylethyl)butanamide is sourced from PubChem (CID 129225951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).