1-(2,5-dimethylfuran-3-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine

C13H21NO3S — CID 54915593

IUPAC1-(2,5-dimethylfuran-3-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine
SMILESCc1cc(C(C)NCC2CCS(=O)(=O)C2)c(C)o1
InChIInChI=1S/C13H21NO3S/c1-9-6-13(11(3)17-9)10(2)14-7-12-4-5-18(15,16)8-12/h6,10,12,14H,4-5,7-8H2,1-3H3
InChIKeyLRRPUNIITSIFIQ-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.98
Rot. Bonds4

About 1-(2,5-dimethylfuran-3-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine

1-(2,5-dimethylfuran-3-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine (PubChem CID 54915593) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 1-(2,5-dimethylfuran-3-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(2,5-dimethylfuran-3-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine
PubChem CID54915593
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name1-(2,5-dimethylfuran-3-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine
SMILESCc1cc(C(C)NCC2CCS(=O)(=O)C2)c(C)o1
InChIInChI=1S/C13H21NO3S/c1-9-6-13(11(3)17-9)10(2)14-7-12-4-5-18(15,16)8-12/h6,10,12,14H,4-5,7-8H2,1-3H3
InChIKeyLRRPUNIITSIFIQ-UHFFFAOYSA-N
XLogP1.98
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclopropylmethyl)-1-(2,5-dimethylfuran-3-yl)ethanamine
CID 43121203
1-(2,4-dichlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 54915725
1-(2,5-dimethylfuran-3-yl)-N-(oxolan-3-ylmethyl)ethanamine
CID 60919899
N-[(1,1-dioxothiolan-3-yl)methyl]-1-thiophen-2-ylethanamine
CID 61057423
1-(2,5-dimethylfuran-3-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
CID 64906824
(1S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)ethanamine
CID 97336054
(1R)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-(7-ethoxy-1-benzofuran-2-yl)ethanamine
CID 97336049
N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxybutan-2-amine
CID 115708252
N-[(1,1-dioxothiolan-3-yl)methyl]octan-2-amine
CID 54915595
N-[(1,1-dioxothiolan-3-yl)methyl]undecan-6-amine
CID 61057538
1-(2,6-difluorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]ethanamine
CID 75441562
N-tert-butyl-2-[(1,1-dioxothiolan-3-yl)methylamino]propanamide
CID 54914501

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylfuran-3-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine?
The IUPAC name of 1-(2,5-dimethylfuran-3-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine (CID 54915593) is 1-(2,5-dimethylfuran-3-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine.
What is the SMILES notation for 1-(2,5-dimethylfuran-3-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine?
The canonical SMILES for 1-(2,5-dimethylfuran-3-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine is Cc1cc(C(C)NCC2CCS(=O)(=O)C2)c(C)o1.
What is the InChIKey of 1-(2,5-dimethylfuran-3-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine?
The InChIKey is LRRPUNIITSIFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-9-6-13(11(3)17-9)10(2)14-7-12-4-5-18(15,16)8-12/h6,10,12,14H,4-5,7-8H2,1-3H3.
What are the key properties of 1-(2,5-dimethylfuran-3-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine?
1-(2,5-dimethylfuran-3-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine has a molecular weight of 271.38 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylfuran-3-yl)-N-[(1,1-dioxothiolan-3-yl)methyl]ethanamine is sourced from PubChem (CID 54915593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).