3-ethyl-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylpentanamide

C13H25NO2S — CID 111596922

IUPAC3-ethyl-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylpentanamide
SMILESCCC(CC(=O)NCC1(O)CCSC1)C(C)C
InChIInChI=1S/C13H25NO2S/c1-4-11(10(2)3)7-12(15)14-8-13(16)5-6-17-9-13/h10-11,16H,4-9H2,1-3H3,(H,14,15)
InChIKeyCZUPEYYNZYBVRL-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.04
Rot. Bonds6

About 3-ethyl-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylpentanamide

3-ethyl-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylpentanamide (PubChem CID 111596922) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is 3-ethyl-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylpentanamide.

Molecular Properties

Compound Name3-ethyl-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylpentanamide
PubChem CID111596922
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name3-ethyl-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylpentanamide
SMILESCCC(CC(=O)NCC1(O)CCSC1)C(C)C
InChIInChI=1S/C13H25NO2S/c1-4-11(10(2)3)7-12(15)14-8-13(16)5-6-17-9-13/h10-11,16H,4-9H2,1-3H3,(H,14,15)
InChIKeyCZUPEYYNZYBVRL-UHFFFAOYSA-N
XLogP2.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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

3-ethyl-N-[(1-hydroxycyclobutyl)methyl]-4-methylpentanamide
CID 111539695
1-[(3-hydroxythiolan-3-yl)methyl]-3-propan-2-ylurea
CID 111597399
N-[(3-hydroxythiolan-3-yl)methyl]-2,2,4-trimethylpentanamide
CID 111970531
1-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylpentyl)urea
CID 111618516
N-[(1-hydroxycyclopentyl)methyl]-3-methylpentanamide
CID 114875416
1-[(1S,3R)-3-ethylcyclohexyl]-3-[[(3S)-3-hydroxythiolan-3-yl]methyl]urea
CID 100873888
N-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylphenyl)propanamide
CID 111596948
2-(diethylamino)-N-[(4-hydroxythian-4-yl)methyl]acetamide
CID 111484770
3-amino-N-[(4-ethyl-1-hydroxycyclohexyl)methyl]butanamide
CID 65118910
1-[1-(2,3-dimethylphenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 71925077
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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylpentanamide?
The IUPAC name of 3-ethyl-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylpentanamide (CID 111596922) is 3-ethyl-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylpentanamide.
What is the SMILES notation for 3-ethyl-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylpentanamide?
The canonical SMILES for 3-ethyl-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylpentanamide is CCC(CC(=O)NCC1(O)CCSC1)C(C)C.
What is the InChIKey of 3-ethyl-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylpentanamide?
The InChIKey is CZUPEYYNZYBVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-4-11(10(2)3)7-12(15)14-8-13(16)5-6-17-9-13/h10-11,16H,4-9H2,1-3H3,(H,14,15).
What are the key properties of 3-ethyl-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylpentanamide?
3-ethyl-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylpentanamide has a molecular weight of 259.41 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylpentanamide is sourced from PubChem (CID 111596922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).