3-methyl-3-sulfanyl-N-(4-sulfanylbutyl)butanamide

C9H19NOS2 — CID 23104679

IUPAC3-methyl-3-sulfanyl-N-(4-sulfanylbutyl)butanamide
SMILESCC(C)(S)CC(=O)NCCCCS
InChIInChI=1S/C9H19NOS2/c1-9(2,13)7-8(11)10-5-3-4-6-12/h12-13H,3-7H2,1-2H3,(H,10,11)
InChIKeyPZALEEIAWSPCED-UHFFFAOYSA-N
MW221.39 g/mol
LogP1.91
Rot. Bonds6

About 3-methyl-3-sulfanyl-N-(4-sulfanylbutyl)butanamide

3-methyl-3-sulfanyl-N-(4-sulfanylbutyl)butanamide (PubChem CID 23104679) has the molecular formula C9H19NOS2 and a molecular weight of 221.39 g/mol. Its IUPAC name is 3-methyl-3-sulfanyl-N-(4-sulfanylbutyl)butanamide.

Molecular Properties

Compound Name3-methyl-3-sulfanyl-N-(4-sulfanylbutyl)butanamide
PubChem CID23104679
Molecular FormulaC9H19NOS2
Molecular Weight221.39 g/mol
Exact Mass221.09
IUPAC Name3-methyl-3-sulfanyl-N-(4-sulfanylbutyl)butanamide
SMILESCC(C)(S)CC(=O)NCCCCS
InChIInChI=1S/C9H19NOS2/c1-9(2,13)7-8(11)10-5-3-4-6-12/h12-13H,3-7H2,1-2H3,(H,10,11)
InChIKeyPZALEEIAWSPCED-UHFFFAOYSA-N
XLogP1.91
TPSA29.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.39
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-sulfanyl-N-(4-sulfanylbutyl)butanamide?
The IUPAC name of 3-methyl-3-sulfanyl-N-(4-sulfanylbutyl)butanamide (CID 23104679) is 3-methyl-3-sulfanyl-N-(4-sulfanylbutyl)butanamide.
What is the SMILES notation for 3-methyl-3-sulfanyl-N-(4-sulfanylbutyl)butanamide?
The canonical SMILES for 3-methyl-3-sulfanyl-N-(4-sulfanylbutyl)butanamide is CC(C)(S)CC(=O)NCCCCS.
What is the InChIKey of 3-methyl-3-sulfanyl-N-(4-sulfanylbutyl)butanamide?
The InChIKey is PZALEEIAWSPCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS2/c1-9(2,13)7-8(11)10-5-3-4-6-12/h12-13H,3-7H2,1-2H3,(H,10,11).
What are the key properties of 3-methyl-3-sulfanyl-N-(4-sulfanylbutyl)butanamide?
3-methyl-3-sulfanyl-N-(4-sulfanylbutyl)butanamide has a molecular weight of 221.39 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-sulfanyl-N-(4-sulfanylbutyl)butanamide is sourced from PubChem (CID 23104679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).