2-heptylsulfanyl-N-(hydroxyiminomethyl)-N,2-dimethylpropanamide

C13H26N2O2S — CID 173435206

IUPAC2-heptylsulfanyl-N-(hydroxyiminomethyl)-N,2-dimethylpropanamide
SMILESCCCCCCCSC(C)(C)C(=O)N(C)C=NO
InChIInChI=1S/C13H26N2O2S/c1-5-6-7-8-9-10-18-13(2,3)12(16)15(4)11-14-17/h11,17H,5-10H2,1-4H3
InChIKeyXROGAOQWGJSIJF-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.34
Rot. Bonds9

About 2-heptylsulfanyl-N-(hydroxyiminomethyl)-N,2-dimethylpropanamide

2-heptylsulfanyl-N-(hydroxyiminomethyl)-N,2-dimethylpropanamide (PubChem CID 173435206) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 2-heptylsulfanyl-N-(hydroxyiminomethyl)-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-heptylsulfanyl-N-(hydroxyiminomethyl)-N,2-dimethylpropanamide
PubChem CID173435206
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Name2-heptylsulfanyl-N-(hydroxyiminomethyl)-N,2-dimethylpropanamide
SMILESCCCCCCCSC(C)(C)C(=O)N(C)C=NO
InChIInChI=1S/C13H26N2O2S/c1-5-6-7-8-9-10-18-13(2,3)12(16)15(4)11-14-17/h11,17H,5-10H2,1-4H3
InChIKeyXROGAOQWGJSIJF-UHFFFAOYSA-N
XLogP3.34
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-butyl-N-(hydroxyiminomethyl)-N-methyl-2-methylsulfanylheptanamide
CID 173435164
2-methyl-2-pentylsulfanylpropanoyl chloride
CID 175608843
2,2-bis(octadecylsulfanyl)propanoic acid
CID 54562092
2,2-bis(hexylsulfanyl)propanoic acid
CID 88835142
1-tert-butylsulfanylhexane
CID 12957071
2-dodecylsulfanyl-2-octadecylsulfanylpropanoic acid;propanoic acid
CID 87127660
2,2-bis(pentadecylsulfanyl)butanoic acid
CID 139534847
2,2-bis(tridecylsulfanyl)butanedioic acid
CID 174678683
S-hexyl 2,2,2-trifluoroethanethioate
CID 15212559
1,1-bis(decylsulfanyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
CID 159090014
2-dodecylsulfanyl-2-hydroxybutanedioic acid
CID 18762310
N-[2-(decylamino)-2-methylpropylidene]hydroxylamine
CID 74895396

Frequently Asked Questions

What is the IUPAC name of 2-heptylsulfanyl-N-(hydroxyiminomethyl)-N,2-dimethylpropanamide?
The IUPAC name of 2-heptylsulfanyl-N-(hydroxyiminomethyl)-N,2-dimethylpropanamide (CID 173435206) is 2-heptylsulfanyl-N-(hydroxyiminomethyl)-N,2-dimethylpropanamide.
What is the SMILES notation for 2-heptylsulfanyl-N-(hydroxyiminomethyl)-N,2-dimethylpropanamide?
The canonical SMILES for 2-heptylsulfanyl-N-(hydroxyiminomethyl)-N,2-dimethylpropanamide is CCCCCCCSC(C)(C)C(=O)N(C)C=NO.
What is the InChIKey of 2-heptylsulfanyl-N-(hydroxyiminomethyl)-N,2-dimethylpropanamide?
The InChIKey is XROGAOQWGJSIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-5-6-7-8-9-10-18-13(2,3)12(16)15(4)11-14-17/h11,17H,5-10H2,1-4H3.
What are the key properties of 2-heptylsulfanyl-N-(hydroxyiminomethyl)-N,2-dimethylpropanamide?
2-heptylsulfanyl-N-(hydroxyiminomethyl)-N,2-dimethylpropanamide has a molecular weight of 274.43 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptylsulfanyl-N-(hydroxyiminomethyl)-N,2-dimethylpropanamide is sourced from PubChem (CID 173435206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).