1-(1,1-dioxothiolan-3-yl)-N-propylpentan-2-amine

C12H25NO2S — CID 61058899

IUPAC1-(1,1-dioxothiolan-3-yl)-N-propylpentan-2-amine
SMILESCCCNC(CCC)CC1CCS(=O)(=O)C1
InChIInChI=1S/C12H25NO2S/c1-3-5-12(13-7-4-2)9-11-6-8-16(14,15)10-11/h11-13H,3-10H2,1-2H3
InChIKeyWZLOGRMNTAURMT-UHFFFAOYSA-N
MW247.40 g/mol
LogP1.98
Rot. Bonds7

About 1-(1,1-dioxothiolan-3-yl)-N-propylpentan-2-amine

1-(1,1-dioxothiolan-3-yl)-N-propylpentan-2-amine (PubChem CID 61058899) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-propylpentan-2-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-propylpentan-2-amine
PubChem CID61058899
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-propylpentan-2-amine
SMILESCCCNC(CCC)CC1CCS(=O)(=O)C1
InChIInChI=1S/C12H25NO2S/c1-3-5-12(13-7-4-2)9-11-6-8-16(14,15)10-11/h11-13H,3-10H2,1-2H3
InChIKeyWZLOGRMNTAURMT-UHFFFAOYSA-N
XLogP1.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-6-methyl-N-propylheptan-2-amine
CID 105177004
1-(1,1-dioxothiolan-3-yl)-6,6,6-trifluoro-N-propylhexan-2-amine
CID 105174291
1-(1,1-dioxothiolan-3-yl)-3-methyl-N-propylbut-3-en-2-amine
CID 105163585
1-(1,1-dioxothiolan-3-yl)-N-methylhexan-2-amine
CID 105125639
1-(1,1-dioxothiolan-3-yl)-3-(3-methylphenyl)-N-propylpropan-2-amine
CID 105091061
N-[1-(3,5-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
CID 105141988
1-cyclohexyl-N-propylpentan-2-amine
CID 63413972
1-(1,1-dioxothiolan-3-yl)-N,3-dimethylhexan-2-amine
CID 107893846
N-[(1,1-dioxothiolan-3-yl)methyl]undecan-6-amine
CID 61057538
N-heptan-4-yl-1,1-dioxothiolan-3-amine
CID 43191007
1-(1,1-dioxothiolan-3-yl)dodecan-2-amine
CID 105138148
[1-(1,1-dioxothiolan-3-yl)-6-methylheptan-2-yl]hydrazine
CID 105331286

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-propylpentan-2-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-propylpentan-2-amine (CID 61058899) is 1-(1,1-dioxothiolan-3-yl)-N-propylpentan-2-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-propylpentan-2-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-propylpentan-2-amine is CCCNC(CCC)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-propylpentan-2-amine?
The InChIKey is WZLOGRMNTAURMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-3-5-12(13-7-4-2)9-11-6-8-16(14,15)10-11/h11-13H,3-10H2,1-2H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-propylpentan-2-amine?
1-(1,1-dioxothiolan-3-yl)-N-propylpentan-2-amine has a molecular weight of 247.40 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-N-propylpentan-2-amine is sourced from PubChem (CID 61058899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).