N-[2-(1,1-dioxothiolan-3-yl)-2-ethylbutyl]cyclopropanamine

C13H25NO2S — CID 62724450

IUPACN-[2-(1,1-dioxothiolan-3-yl)-2-ethylbutyl]cyclopropanamine
SMILESCCC(CC)(CNC1CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H25NO2S/c1-3-13(4-2,10-14-12-5-6-12)11-7-8-17(15,16)9-11/h11-12,14H,3-10H2,1-2H3
InChIKeyHJAUZDUNDDCAGW-UHFFFAOYSA-N
MW259.41 g/mol
LogP1.98
Rot. Bonds6

About N-[2-(1,1-dioxothiolan-3-yl)-2-ethylbutyl]cyclopropanamine

N-[2-(1,1-dioxothiolan-3-yl)-2-ethylbutyl]cyclopropanamine (PubChem CID 62724450) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)-2-ethylbutyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)-2-ethylbutyl]cyclopropanamine
PubChem CID62724450
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)-2-ethylbutyl]cyclopropanamine
SMILESCCC(CC)(CNC1CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H25NO2S/c1-3-13(4-2,10-14-12-5-6-12)11-7-8-17(15,16)9-11/h11-12,14H,3-10H2,1-2H3
InChIKeyHJAUZDUNDDCAGW-UHFFFAOYSA-N
XLogP1.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(1,1-dioxothiolan-3-yl)-2-phenylbutyl]cyclopropanamine
CID 62725078
N-(2,2-dimethylbutyl)-1,1-dioxothiolan-3-amine
CID 103698424
2-[[(1,1-dioxothian-4-yl)amino]methyl]-2-ethylbutan-1-ol
CID 81413030
3-[1-chloro-2-(chloromethyl)hexan-2-yl]thiolane 1,1-dioxide
CID 79447752
4-tert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]cyclohexan-1-amine
CID 60733471
3-[1-chloro-2-(chloromethyl)-4-ethylsulfonylbutan-2-yl]thiolane 1,1-dioxide
CID 79448392
[3-chloro-2-(chloromethyl)-2-(1,1-dioxothiolan-3-yl)propyl]-trimethylsilane
CID 106324295
3-[1-chloro-2-(chloromethyl)-3-methoxypropan-2-yl]thiolane 1,1-dioxide
CID 103985286
N-(3-methylpentan-3-yl)-1,1-dioxothiolan-3-amine
CID 103829133
N-(2-methylbutan-2-yl)-1,1-dioxothian-4-amine
CID 43511422
2-(1,1-dioxothiolan-3-yl)-2-phenyl-N-propylbutan-1-amine
CID 62724880
3-[1-bromo-2-(bromomethyl)-3-cyclopentylpropan-2-yl]thiolane 1,1-dioxide
CID 79453015

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-2-ethylbutyl]cyclopropanamine?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-2-ethylbutyl]cyclopropanamine (CID 62724450) is N-[2-(1,1-dioxothiolan-3-yl)-2-ethylbutyl]cyclopropanamine.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)-2-ethylbutyl]cyclopropanamine?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)-2-ethylbutyl]cyclopropanamine is CCC(CC)(CNC1CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)-2-ethylbutyl]cyclopropanamine?
The InChIKey is HJAUZDUNDDCAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-3-13(4-2,10-14-12-5-6-12)11-7-8-17(15,16)9-11/h11-12,14H,3-10H2,1-2H3.
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)-2-ethylbutyl]cyclopropanamine?
N-[2-(1,1-dioxothiolan-3-yl)-2-ethylbutyl]cyclopropanamine has a molecular weight of 259.41 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)-2-ethylbutyl]cyclopropanamine is sourced from PubChem (CID 62724450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).