3,3,5,5,8-pentamethyl-7-oxo-N-(1-sulfanylpropan-2-yl)nonanamide

C17H33NO2S — CID 165129655

IUPAC3,3,5,5,8-pentamethyl-7-oxo-N-(1-sulfanylpropan-2-yl)nonanamide
SMILESCC(CS)NC(=O)CC(C)(C)CC(C)(C)CC(=O)C(C)C
InChIInChI=1S/C17H33NO2S/c1-12(2)14(19)8-16(4,5)11-17(6,7)9-15(20)18-13(3)10-21/h12-13,21H,8-11H2,1-7H3,(H,18,20)
InChIKeyDEJGRJTVWWOQFL-UHFFFAOYSA-N
MW315.52 g/mol
LogP3.87
Rot. Bonds9

About 3,3,5,5,8-pentamethyl-7-oxo-N-(1-sulfanylpropan-2-yl)nonanamide

3,3,5,5,8-pentamethyl-7-oxo-N-(1-sulfanylpropan-2-yl)nonanamide (PubChem CID 165129655) has the molecular formula C17H33NO2S and a molecular weight of 315.52 g/mol. Its IUPAC name is 3,3,5,5,8-pentamethyl-7-oxo-N-(1-sulfanylpropan-2-yl)nonanamide.

Molecular Properties

Compound Name3,3,5,5,8-pentamethyl-7-oxo-N-(1-sulfanylpropan-2-yl)nonanamide
PubChem CID165129655
Molecular FormulaC17H33NO2S
Molecular Weight315.52 g/mol
Exact Mass315.22
IUPAC Name3,3,5,5,8-pentamethyl-7-oxo-N-(1-sulfanylpropan-2-yl)nonanamide
SMILESCC(CS)NC(=O)CC(C)(C)CC(C)(C)CC(=O)C(C)C
InChIInChI=1S/C17H33NO2S/c1-12(2)14(19)8-16(4,5)11-17(6,7)9-15(20)18-13(3)10-21/h12-13,21H,8-11H2,1-7H3,(H,18,20)
InChIKeyDEJGRJTVWWOQFL-UHFFFAOYSA-N
XLogP3.87
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.52
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,3,5,5,8-pentamethyl-7-oxononanoyl)amino]-3-propan-2-ylsulfanylpropanoic acid
CID 167270604
[(2S)-1-sulfanylpropan-2-yl]carbamic acid
CID 135369697
1-sulfanylpropan-2-ylurea
CID 89224596
3,3-dimethyl-N-propan-2-ylpentanamide
CID 89006014
N-(4-amino-4-sulfanylidenebutan-2-yl)-3,3-dimethylbutanamide
CID 62093697
3,3-dimethyl-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 58727729
3,3-dimethyl-N-[(2R)-4-methyl-4-methylsulfanylpentan-2-yl]pentanamide
CID 167663475
5,5-dibromo-2-methylhexan-3-one
CID 88577615
5,5-difluoro-2-methylhexan-3-one
CID 88577617
3,3-dimethyl-5-(3-methylbutan-2-ylamino)-5-oxopentanoic acid
CID 62934378
3,3-dimethyl-N-(4-methyl-3-oxopentan-2-yl)butanamide
CID 89004719
N,3,3,5,5-pentamethylhexanamide
CID 134573804

Frequently Asked Questions

What is the IUPAC name of 3,3,5,5,8-pentamethyl-7-oxo-N-(1-sulfanylpropan-2-yl)nonanamide?
The IUPAC name of 3,3,5,5,8-pentamethyl-7-oxo-N-(1-sulfanylpropan-2-yl)nonanamide (CID 165129655) is 3,3,5,5,8-pentamethyl-7-oxo-N-(1-sulfanylpropan-2-yl)nonanamide.
What is the SMILES notation for 3,3,5,5,8-pentamethyl-7-oxo-N-(1-sulfanylpropan-2-yl)nonanamide?
The canonical SMILES for 3,3,5,5,8-pentamethyl-7-oxo-N-(1-sulfanylpropan-2-yl)nonanamide is CC(CS)NC(=O)CC(C)(C)CC(C)(C)CC(=O)C(C)C.
What is the InChIKey of 3,3,5,5,8-pentamethyl-7-oxo-N-(1-sulfanylpropan-2-yl)nonanamide?
The InChIKey is DEJGRJTVWWOQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO2S/c1-12(2)14(19)8-16(4,5)11-17(6,7)9-15(20)18-13(3)10-21/h12-13,21H,8-11H2,1-7H3,(H,18,20).
What are the key properties of 3,3,5,5,8-pentamethyl-7-oxo-N-(1-sulfanylpropan-2-yl)nonanamide?
3,3,5,5,8-pentamethyl-7-oxo-N-(1-sulfanylpropan-2-yl)nonanamide has a molecular weight of 315.52 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5,8-pentamethyl-7-oxo-N-(1-sulfanylpropan-2-yl)nonanamide is sourced from PubChem (CID 165129655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).