N-(4,4-dimethylpentyldisulfanyl)-7,7-dimethyl-6-oxooctanamide

C17H33NO2S2 — CID 162035635

IUPACN-(4,4-dimethylpentyldisulfanyl)-7,7-dimethyl-6-oxooctanamide
SMILESCC(C)(C)CCCSSNC(=O)CCCCC(=O)C(C)(C)C
InChIInChI=1S/C17H33NO2S2/c1-16(2,3)12-9-13-21-22-18-15(20)11-8-7-10-14(19)17(4,5)6/h7-13H2,1-6H3,(H,18,20)
InChIKeyUMEULCOTEFUOLX-UHFFFAOYSA-N
MW347.59 g/mol
LogP5.40
Rot. Bonds10

About N-(4,4-dimethylpentyldisulfanyl)-7,7-dimethyl-6-oxooctanamide

N-(4,4-dimethylpentyldisulfanyl)-7,7-dimethyl-6-oxooctanamide (PubChem CID 162035635) has the molecular formula C17H33NO2S2 and a molecular weight of 347.59 g/mol. Its IUPAC name is N-(4,4-dimethylpentyldisulfanyl)-7,7-dimethyl-6-oxooctanamide.

Molecular Properties

Compound NameN-(4,4-dimethylpentyldisulfanyl)-7,7-dimethyl-6-oxooctanamide
PubChem CID162035635
Molecular FormulaC17H33NO2S2
Molecular Weight347.59 g/mol
Exact Mass347.20
IUPAC NameN-(4,4-dimethylpentyldisulfanyl)-7,7-dimethyl-6-oxooctanamide
SMILESCC(C)(C)CCCSSNC(=O)CCCCC(=O)C(C)(C)C
InChIInChI=1S/C17H33NO2S2/c1-16(2,3)12-9-13-21-22-18-15(20)11-8-7-10-14(19)17(4,5)6/h7-13H2,1-6H3,(H,18,20)
InChIKeyUMEULCOTEFUOLX-UHFFFAOYSA-N
XLogP5.40
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.59
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylpentyldisulfanyl)-7,7-dimethyl-6-oxooctanamide?
The IUPAC name of N-(4,4-dimethylpentyldisulfanyl)-7,7-dimethyl-6-oxooctanamide (CID 162035635) is N-(4,4-dimethylpentyldisulfanyl)-7,7-dimethyl-6-oxooctanamide.
What is the SMILES notation for N-(4,4-dimethylpentyldisulfanyl)-7,7-dimethyl-6-oxooctanamide?
The canonical SMILES for N-(4,4-dimethylpentyldisulfanyl)-7,7-dimethyl-6-oxooctanamide is CC(C)(C)CCCSSNC(=O)CCCCC(=O)C(C)(C)C.
What is the InChIKey of N-(4,4-dimethylpentyldisulfanyl)-7,7-dimethyl-6-oxooctanamide?
The InChIKey is UMEULCOTEFUOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO2S2/c1-16(2,3)12-9-13-21-22-18-15(20)11-8-7-10-14(19)17(4,5)6/h7-13H2,1-6H3,(H,18,20).
What are the key properties of N-(4,4-dimethylpentyldisulfanyl)-7,7-dimethyl-6-oxooctanamide?
N-(4,4-dimethylpentyldisulfanyl)-7,7-dimethyl-6-oxooctanamide has a molecular weight of 347.59 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethylpentyldisulfanyl)-7,7-dimethyl-6-oxooctanamide is sourced from PubChem (CID 162035635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).