N-[(3-hydroxythiolan-3-yl)methyl]-2,2,4-trimethylpentanamide

C13H25NO2S — CID 111970531

IUPACN-[(3-hydroxythiolan-3-yl)methyl]-2,2,4-trimethylpentanamide
SMILESCC(C)CC(C)(C)C(=O)NCC1(O)CCSC1
InChIInChI=1S/C13H25NO2S/c1-10(2)7-12(3,4)11(15)14-8-13(16)5-6-17-9-13/h10,16H,5-9H2,1-4H3,(H,14,15)
InChIKeyAWNMQHKIPNNJAN-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.04
Rot. Bonds5

About N-[(3-hydroxythiolan-3-yl)methyl]-2,2,4-trimethylpentanamide

N-[(3-hydroxythiolan-3-yl)methyl]-2,2,4-trimethylpentanamide (PubChem CID 111970531) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is N-[(3-hydroxythiolan-3-yl)methyl]-2,2,4-trimethylpentanamide.

Molecular Properties

Compound NameN-[(3-hydroxythiolan-3-yl)methyl]-2,2,4-trimethylpentanamide
PubChem CID111970531
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC NameN-[(3-hydroxythiolan-3-yl)methyl]-2,2,4-trimethylpentanamide
SMILESCC(C)CC(C)(C)C(=O)NCC1(O)CCSC1
InChIInChI=1S/C13H25NO2S/c1-10(2)7-12(3,4)11(15)14-8-13(16)5-6-17-9-13/h10,16H,5-9H2,1-4H3,(H,14,15)
InChIKeyAWNMQHKIPNNJAN-UHFFFAOYSA-N
XLogP2.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-hydroxythiolan-3-yl)methyl]-3-propan-2-ylurea
CID 111597399
3-(3-chlorophenyl)-N-[[(3S)-3-hydroxythiolan-3-yl]methyl]-2,2-dimethylpropanamide
CID 97028633
1-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylpentyl)urea
CID 111618516
3-ethyl-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylpentanamide
CID 111596922
1-(2-tert-butylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111614632
5-tert-butyl-N-[(3-hydroxythiolan-3-yl)methyl]-1,2-oxazole-3-carboxamide
CID 111597382
N-[(3-hydroxythiolan-3-yl)methyl]-N'-methyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide
CID 119161417
3-hydroxy-3-[(sulfamoylamino)methyl]thiolane
CID 130742374
2-(4-tert-butylcyclohexylidene)-N-[[(3R)-3-hydroxythiolan-3-yl]methyl]acetamide
CID 99596257
1-[[(3R)-3-hydroxythiolan-3-yl]methyl]-3-[(2S)-2-thiophen-2-ylpropyl]urea
CID 97087400
1-[[(3S)-3-hydroxythiolan-3-yl]methyl]-3-[(2,4,6-trimethylphenyl)methyl]urea
CID 97003268
N-[(1-hydroxycycloheptyl)methyl]-2,2-dimethylbutanamide
CID 56793427

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxythiolan-3-yl)methyl]-2,2,4-trimethylpentanamide?
The IUPAC name of N-[(3-hydroxythiolan-3-yl)methyl]-2,2,4-trimethylpentanamide (CID 111970531) is N-[(3-hydroxythiolan-3-yl)methyl]-2,2,4-trimethylpentanamide.
What is the SMILES notation for N-[(3-hydroxythiolan-3-yl)methyl]-2,2,4-trimethylpentanamide?
The canonical SMILES for N-[(3-hydroxythiolan-3-yl)methyl]-2,2,4-trimethylpentanamide is CC(C)CC(C)(C)C(=O)NCC1(O)CCSC1.
What is the InChIKey of N-[(3-hydroxythiolan-3-yl)methyl]-2,2,4-trimethylpentanamide?
The InChIKey is AWNMQHKIPNNJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-10(2)7-12(3,4)11(15)14-8-13(16)5-6-17-9-13/h10,16H,5-9H2,1-4H3,(H,14,15).
What are the key properties of N-[(3-hydroxythiolan-3-yl)methyl]-2,2,4-trimethylpentanamide?
N-[(3-hydroxythiolan-3-yl)methyl]-2,2,4-trimethylpentanamide has a molecular weight of 259.41 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxythiolan-3-yl)methyl]-2,2,4-trimethylpentanamide is sourced from PubChem (CID 111970531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).