N-(2-hydroxyethyl)-3-[(3E)-3-hydroxyimino-4,4-dimethylpentoxy]-2-methyl-2-sulfanylpropanamide

C13H26N2O4S — CID 170299723

IUPACN-(2-hydroxyethyl)-3-[(3E)-3-hydroxyimino-4,4-dimethylpentoxy]-2-methyl-2-sulfanylpropanamide
SMILESCC(S)(COCC/C(=N\O)C(C)(C)C)C(=O)NCCO
InChIInChI=1S/C13H26N2O4S/c1-12(2,3)10(15-18)5-8-19-9-13(4,20)11(17)14-6-7-16/h16,18,20H,5-9H2,1-4H3,(H,14,17)/b15-10+
InChIKeyMIYCZDGYJFXMQS-XNTDXEJSSA-N
MW306.43 g/mol
LogP1.07
Rot. Bonds8

About N-(2-hydroxyethyl)-3-[(3E)-3-hydroxyimino-4,4-dimethylpentoxy]-2-methyl-2-sulfanylpropanamide

N-(2-hydroxyethyl)-3-[(3E)-3-hydroxyimino-4,4-dimethylpentoxy]-2-methyl-2-sulfanylpropanamide (PubChem CID 170299723) has the molecular formula C13H26N2O4S and a molecular weight of 306.43 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-[(3E)-3-hydroxyimino-4,4-dimethylpentoxy]-2-methyl-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3-[(3E)-3-hydroxyimino-4,4-dimethylpentoxy]-2-methyl-2-sulfanylpropanamide
PubChem CID170299723
Molecular FormulaC13H26N2O4S
Molecular Weight306.43 g/mol
Exact Mass306.16
IUPAC NameN-(2-hydroxyethyl)-3-[(3E)-3-hydroxyimino-4,4-dimethylpentoxy]-2-methyl-2-sulfanylpropanamide
SMILESCC(S)(COCC/C(=N\O)C(C)(C)C)C(=O)NCCO
InChIInChI=1S/C13H26N2O4S/c1-12(2,3)10(15-18)5-8-19-9-13(4,20)11(17)14-6-7-16/h16,18,20H,5-9H2,1-4H3,(H,14,17)/b15-10+
InChIKeyMIYCZDGYJFXMQS-XNTDXEJSSA-N
XLogP1.07
TPSA91.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-[(3E)-3-hydroxyimino-4,4-dimethylpentoxy]-2-methyl-2-sulfanylpropanamide?
The IUPAC name of N-(2-hydroxyethyl)-3-[(3E)-3-hydroxyimino-4,4-dimethylpentoxy]-2-methyl-2-sulfanylpropanamide (CID 170299723) is N-(2-hydroxyethyl)-3-[(3E)-3-hydroxyimino-4,4-dimethylpentoxy]-2-methyl-2-sulfanylpropanamide.
What is the SMILES notation for N-(2-hydroxyethyl)-3-[(3E)-3-hydroxyimino-4,4-dimethylpentoxy]-2-methyl-2-sulfanylpropanamide?
The canonical SMILES for N-(2-hydroxyethyl)-3-[(3E)-3-hydroxyimino-4,4-dimethylpentoxy]-2-methyl-2-sulfanylpropanamide is CC(S)(COCC/C(=N\O)C(C)(C)C)C(=O)NCCO.
What is the InChIKey of N-(2-hydroxyethyl)-3-[(3E)-3-hydroxyimino-4,4-dimethylpentoxy]-2-methyl-2-sulfanylpropanamide?
The InChIKey is MIYCZDGYJFXMQS-XNTDXEJSSA-N. The full InChI is InChI=1S/C13H26N2O4S/c1-12(2,3)10(15-18)5-8-19-9-13(4,20)11(17)14-6-7-16/h16,18,20H,5-9H2,1-4H3,(H,14,17)/b15-10+.
What are the key properties of N-(2-hydroxyethyl)-3-[(3E)-3-hydroxyimino-4,4-dimethylpentoxy]-2-methyl-2-sulfanylpropanamide?
N-(2-hydroxyethyl)-3-[(3E)-3-hydroxyimino-4,4-dimethylpentoxy]-2-methyl-2-sulfanylpropanamide has a molecular weight of 306.43 g/mol, XLogP of 1.07, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-3-[(3E)-3-hydroxyimino-4,4-dimethylpentoxy]-2-methyl-2-sulfanylpropanamide is sourced from PubChem (CID 170299723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).