2-methyl-2-sulfanyl-N-(5-sulfanylpentyl)propanamide

C9H19NOS2 — CID 23104802

IUPAC2-methyl-2-sulfanyl-N-(5-sulfanylpentyl)propanamide
SMILESCC(C)(S)C(=O)NCCCCCS
InChIInChI=1S/C9H19NOS2/c1-9(2,13)8(11)10-6-4-3-5-7-12/h12-13H,3-7H2,1-2H3,(H,10,11)
InChIKeyPSELNFAEZVBVAR-UHFFFAOYSA-N
MW221.39 g/mol
LogP1.91
Rot. Bonds6

About 2-methyl-2-sulfanyl-N-(5-sulfanylpentyl)propanamide

2-methyl-2-sulfanyl-N-(5-sulfanylpentyl)propanamide (PubChem CID 23104802) has the molecular formula C9H19NOS2 and a molecular weight of 221.39 g/mol. Its IUPAC name is 2-methyl-2-sulfanyl-N-(5-sulfanylpentyl)propanamide.

Molecular Properties

Compound Name2-methyl-2-sulfanyl-N-(5-sulfanylpentyl)propanamide
PubChem CID23104802
Molecular FormulaC9H19NOS2
Molecular Weight221.39 g/mol
Exact Mass221.09
IUPAC Name2-methyl-2-sulfanyl-N-(5-sulfanylpentyl)propanamide
SMILESCC(C)(S)C(=O)NCCCCCS
InChIInChI=1S/C9H19NOS2/c1-9(2,13)8(11)10-6-4-3-5-7-12/h12-13H,3-7H2,1-2H3,(H,10,11)
InChIKeyPSELNFAEZVBVAR-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 2-methyl-2-sulfanyl-N-(5-sulfanylpentyl)propanamide?
The IUPAC name of 2-methyl-2-sulfanyl-N-(5-sulfanylpentyl)propanamide (CID 23104802) is 2-methyl-2-sulfanyl-N-(5-sulfanylpentyl)propanamide.
What is the SMILES notation for 2-methyl-2-sulfanyl-N-(5-sulfanylpentyl)propanamide?
The canonical SMILES for 2-methyl-2-sulfanyl-N-(5-sulfanylpentyl)propanamide is CC(C)(S)C(=O)NCCCCCS.
What is the InChIKey of 2-methyl-2-sulfanyl-N-(5-sulfanylpentyl)propanamide?
The InChIKey is PSELNFAEZVBVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS2/c1-9(2,13)8(11)10-6-4-3-5-7-12/h12-13H,3-7H2,1-2H3,(H,10,11).
What are the key properties of 2-methyl-2-sulfanyl-N-(5-sulfanylpentyl)propanamide?
2-methyl-2-sulfanyl-N-(5-sulfanylpentyl)propanamide 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 2-methyl-2-sulfanyl-N-(5-sulfanylpentyl)propanamide is sourced from PubChem (CID 23104802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).