N-[(1,1-dioxothiolan-3-yl)-(furan-3-yl)methyl]propan-1-amine

C12H19NO3S — CID 113289806

IUPACN-[(1,1-dioxothiolan-3-yl)-(furan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccoc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H19NO3S/c1-2-5-13-12(10-3-6-16-8-10)11-4-7-17(14,15)9-11/h3,6,8,11-13H,2,4-5,7,9H2,1H3
InChIKeyCKCRGAGEBWFZLE-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.75
Rot. Bonds5

About N-[(1,1-dioxothiolan-3-yl)-(furan-3-yl)methyl]propan-1-amine

N-[(1,1-dioxothiolan-3-yl)-(furan-3-yl)methyl]propan-1-amine (PubChem CID 113289806) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)-(furan-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)-(furan-3-yl)methyl]propan-1-amine
PubChem CID113289806
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC NameN-[(1,1-dioxothiolan-3-yl)-(furan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccoc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H19NO3S/c1-2-5-13-12(10-3-6-16-8-10)11-4-7-17(14,15)9-11/h3,6,8,11-13H,2,4-5,7,9H2,1H3
InChIKeyCKCRGAGEBWFZLE-UHFFFAOYSA-N
XLogP1.75
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-1-(furan-3-yl)-N-methylmethanamine
CID 115336729
N-[(1,1-dioxothiolan-3-yl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 102833570
N-[(1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methyl]propan-1-amine
CID 62390710
N-[(4-chloro-3-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 115337023
N-[1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl(furan-3-yl)methyl]propan-1-amine
CID 115855420
N-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 64904123
N-[(2-chloro-4,5-dimethylphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 115484164
N-[2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 114745996
N-[(2,5-dibromothiophen-3-yl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 64903911
N-[1-(1,1-dioxothiolan-3-yl)-2-(furan-2-yl)ethyl]propan-1-amine
CID 83182675
N-[furan-3-yl(thiolan-2-yl)methyl]propan-1-amine
CID 80627639
N-[(1,1-dioxothiolan-3-yl)-thiophen-3-ylmethyl]ethanamine
CID 115336829

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)-(furan-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)-(furan-3-yl)methyl]propan-1-amine (CID 113289806) is N-[(1,1-dioxothiolan-3-yl)-(furan-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)-(furan-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)-(furan-3-yl)methyl]propan-1-amine is CCCNC(c1ccoc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)-(furan-3-yl)methyl]propan-1-amine?
The InChIKey is CKCRGAGEBWFZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-2-5-13-12(10-3-6-16-8-10)11-4-7-17(14,15)9-11/h3,6,8,11-13H,2,4-5,7,9H2,1H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)-(furan-3-yl)methyl]propan-1-amine?
N-[(1,1-dioxothiolan-3-yl)-(furan-3-yl)methyl]propan-1-amine has a molecular weight of 257.35 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)-(furan-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 113289806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).