3,3-dimethyl-N-(2-sulfanylethyl)-4-sulfanylidenepentanamide

C9H17NOS2 — CID 22339870

IUPAC3,3-dimethyl-N-(2-sulfanylethyl)-4-sulfanylidenepentanamide
SMILESCC(=S)C(C)(C)CC(=O)NCCS
InChIInChI=1S/C9H17NOS2/c1-7(13)9(2,3)6-8(11)10-4-5-12/h12H,4-6H2,1-3H3,(H,10,11)
InChIKeyCFIZZKADWIHTJZ-UHFFFAOYSA-N
MW219.37 g/mol
LogP1.84
Rot. Bonds5

About 3,3-dimethyl-N-(2-sulfanylethyl)-4-sulfanylidenepentanamide

3,3-dimethyl-N-(2-sulfanylethyl)-4-sulfanylidenepentanamide (PubChem CID 22339870) has the molecular formula C9H17NOS2 and a molecular weight of 219.37 g/mol. Its IUPAC name is 3,3-dimethyl-N-(2-sulfanylethyl)-4-sulfanylidenepentanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-(2-sulfanylethyl)-4-sulfanylidenepentanamide
PubChem CID22339870
Molecular FormulaC9H17NOS2
Molecular Weight219.37 g/mol
Exact Mass219.08
IUPAC Name3,3-dimethyl-N-(2-sulfanylethyl)-4-sulfanylidenepentanamide
SMILESCC(=S)C(C)(C)CC(=O)NCCS
InChIInChI=1S/C9H17NOS2/c1-7(13)9(2,3)6-8(11)10-4-5-12/h12H,4-6H2,1-3H3,(H,10,11)
InChIKeyCFIZZKADWIHTJZ-UHFFFAOYSA-N
XLogP1.84
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.37
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 163643909
CID 163643909
CID 18409948
CID 18409948
CID 23104520
CID 23104520
CID 23104521
CID 23104521
CID 23104534
CID 23104534
CID 23104541
CID 23104541
CID 23104579
CID 23104579
CID 23104679
CID 23104679
CID 23104764
CID 23104764
CID 23104791
CID 23104791
CID 23104802
CID 23104802
CID 53714278
CID 53714278

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-(2-sulfanylethyl)-4-sulfanylidenepentanamide?
The IUPAC name of 3,3-dimethyl-N-(2-sulfanylethyl)-4-sulfanylidenepentanamide (CID 22339870) is 3,3-dimethyl-N-(2-sulfanylethyl)-4-sulfanylidenepentanamide.
What is the SMILES notation for 3,3-dimethyl-N-(2-sulfanylethyl)-4-sulfanylidenepentanamide?
The canonical SMILES for 3,3-dimethyl-N-(2-sulfanylethyl)-4-sulfanylidenepentanamide is CC(=S)C(C)(C)CC(=O)NCCS.
What is the InChIKey of 3,3-dimethyl-N-(2-sulfanylethyl)-4-sulfanylidenepentanamide?
The InChIKey is CFIZZKADWIHTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS2/c1-7(13)9(2,3)6-8(11)10-4-5-12/h12H,4-6H2,1-3H3,(H,10,11).
What are the key properties of 3,3-dimethyl-N-(2-sulfanylethyl)-4-sulfanylidenepentanamide?
3,3-dimethyl-N-(2-sulfanylethyl)-4-sulfanylidenepentanamide has a molecular weight of 219.37 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-(2-sulfanylethyl)-4-sulfanylidenepentanamide is sourced from PubChem (CID 22339870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).