N-(5-hydroxy-2,2-dimethylpentyl)-3-methyl-2-sulfanylbutanamide

C12H25NO2S — CID 106149644

IUPACN-(5-hydroxy-2,2-dimethylpentyl)-3-methyl-2-sulfanylbutanamide
SMILESCC(C)C(S)C(=O)NCC(C)(C)CCCO
InChIInChI=1S/C12H25NO2S/c1-9(2)10(16)11(15)13-8-12(3,4)6-5-7-14/h9-10,14,16H,5-8H2,1-4H3,(H,13,15)
InChIKeyPQMKVIVWDBTNME-UHFFFAOYSA-N
MW247.40 g/mol
LogP1.86
Rot. Bonds7

About N-(5-hydroxy-2,2-dimethylpentyl)-3-methyl-2-sulfanylbutanamide

N-(5-hydroxy-2,2-dimethylpentyl)-3-methyl-2-sulfanylbutanamide (PubChem CID 106149644) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is N-(5-hydroxy-2,2-dimethylpentyl)-3-methyl-2-sulfanylbutanamide.

Molecular Properties

Compound NameN-(5-hydroxy-2,2-dimethylpentyl)-3-methyl-2-sulfanylbutanamide
PubChem CID106149644
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC NameN-(5-hydroxy-2,2-dimethylpentyl)-3-methyl-2-sulfanylbutanamide
SMILESCC(C)C(S)C(=O)NCC(C)(C)CCCO
InChIInChI=1S/C12H25NO2S/c1-9(2)10(16)11(15)13-8-12(3,4)6-5-7-14/h9-10,14,16H,5-8H2,1-4H3,(H,13,15)
InChIKeyPQMKVIVWDBTNME-UHFFFAOYSA-N
XLogP1.86
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(5-hydroxy-2,2-dimethylpentyl)-3-methyl-2-sulfanylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-N-(5-hydroxy-2,2-dimethylpentyl)-3,3-dimethylbutanamide
CID 114150116
N-(5-hydroxy-2,2-dimethylpentyl)-2-methoxypropanamide
CID 103899872
(2S)-2-amino-N-[2-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-oxoethyl]-3-methylbutanamide
CID 106148305
N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-2-sulfanylbutanamide
CID 106173312
3-methyl-N-(2-methyl-2-methylsulfonylpropyl)-2-sulfanylbutanamide
CID 107032215
3-amino-N-(5-hydroxy-2,2-dimethylpentyl)butanamide
CID 106148250
2-amino-N-(4-hydroxy-2,2-dimethylbutyl)-3-methylbutanamide
CID 106147902
2-amino-N-(5-hydroxy-2,2-dimethylpentyl)acetamide
CID 106148100
4-amino-N-(5-hydroxy-2,2-dimethylpentyl)butanamide
CID 106148312
3-methyl-2-sulfanyl-N-(2,3,3-trimethylbutyl)butanamide
CID 107034108
2-amino-N-(5-hydroxy-2,2-dimethylpentyl)-5-methoxypentanamide
CID 106148113
2-[(5-hydroxy-2,2-dimethylpentyl)amino]-N-(3-methylbutyl)propanamide
CID 106147175

Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2,2-dimethylpentyl)-3-methyl-2-sulfanylbutanamide?
The IUPAC name of N-(5-hydroxy-2,2-dimethylpentyl)-3-methyl-2-sulfanylbutanamide (CID 106149644) is N-(5-hydroxy-2,2-dimethylpentyl)-3-methyl-2-sulfanylbutanamide.
What is the SMILES notation for N-(5-hydroxy-2,2-dimethylpentyl)-3-methyl-2-sulfanylbutanamide?
The canonical SMILES for N-(5-hydroxy-2,2-dimethylpentyl)-3-methyl-2-sulfanylbutanamide is CC(C)C(S)C(=O)NCC(C)(C)CCCO.
What is the InChIKey of N-(5-hydroxy-2,2-dimethylpentyl)-3-methyl-2-sulfanylbutanamide?
The InChIKey is PQMKVIVWDBTNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-9(2)10(16)11(15)13-8-12(3,4)6-5-7-14/h9-10,14,16H,5-8H2,1-4H3,(H,13,15).
What are the key properties of N-(5-hydroxy-2,2-dimethylpentyl)-3-methyl-2-sulfanylbutanamide?
N-(5-hydroxy-2,2-dimethylpentyl)-3-methyl-2-sulfanylbutanamide has a molecular weight of 247.40 g/mol, XLogP of 1.86, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-2,2-dimethylpentyl)-3-methyl-2-sulfanylbutanamide is sourced from PubChem (CID 106149644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).