1-(1,1-dioxothiolan-3-yl)-N-methyl-4-thiophen-3-ylbutan-2-amine

C13H21NO2S2 — CID 105147931

IUPAC1-(1,1-dioxothiolan-3-yl)-N-methyl-4-thiophen-3-ylbutan-2-amine
SMILESCNC(CCc1ccsc1)CC1CCS(=O)(=O)C1
InChIInChI=1S/C13H21NO2S2/c1-14-13(3-2-11-4-6-17-9-11)8-12-5-7-18(15,16)10-12/h4,6,9,12-14H,2-3,5,7-8,10H2,1H3
InChIKeyWOLJUVLBNYNFFD-UHFFFAOYSA-N
MW287.45 g/mol
LogP2.09
Rot. Bonds6

About 1-(1,1-dioxothiolan-3-yl)-N-methyl-4-thiophen-3-ylbutan-2-amine

1-(1,1-dioxothiolan-3-yl)-N-methyl-4-thiophen-3-ylbutan-2-amine (PubChem CID 105147931) has the molecular formula C13H21NO2S2 and a molecular weight of 287.45 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-methyl-4-thiophen-3-ylbutan-2-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-methyl-4-thiophen-3-ylbutan-2-amine
PubChem CID105147931
Molecular FormulaC13H21NO2S2
Molecular Weight287.45 g/mol
Exact Mass287.10
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-methyl-4-thiophen-3-ylbutan-2-amine
SMILESCNC(CCc1ccsc1)CC1CCS(=O)(=O)C1
InChIInChI=1S/C13H21NO2S2/c1-14-13(3-2-11-4-6-17-9-11)8-12-5-7-18(15,16)10-12/h4,6,9,12-14H,2-3,5,7-8,10H2,1H3
InChIKeyWOLJUVLBNYNFFD-UHFFFAOYSA-N
XLogP2.09
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-3-ylpropan-2-amine
CID 105137616
1-(1,1-dioxothiolan-3-yl)-3-thiophen-3-ylpropan-1-amine
CID 65020401
1-(1,1-dioxothiolan-3-yl)-N-methylhexan-2-amine
CID 105125639
1-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
CID 105136564
N-methyl-1-methylsulfonyl-4-thiophen-3-ylbutan-2-amine
CID 115623839
1-cyclopropyl-N-methyl-3-thiophen-3-ylpropan-1-amine
CID 63354899
2-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethanamine
CID 105121790
N-methyl-1-(thian-4-yl)-3-thiophen-3-ylpropan-2-amine
CID 105137524
1-(3-chloro-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
CID 103043029
N-[2-(1,1-dioxothiolan-3-yl)-3-thiophen-3-ylpropyl]-2-methylpropan-1-amine
CID 62528250
1-(2,5-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
CID 105105332
1-(cyclohexen-1-yl)-N-methyl-4-thiophen-3-ylbutan-2-amine
CID 116661623

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-methyl-4-thiophen-3-ylbutan-2-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-methyl-4-thiophen-3-ylbutan-2-amine (CID 105147931) is 1-(1,1-dioxothiolan-3-yl)-N-methyl-4-thiophen-3-ylbutan-2-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-methyl-4-thiophen-3-ylbutan-2-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-methyl-4-thiophen-3-ylbutan-2-amine is CNC(CCc1ccsc1)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-methyl-4-thiophen-3-ylbutan-2-amine?
The InChIKey is WOLJUVLBNYNFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S2/c1-14-13(3-2-11-4-6-17-9-11)8-12-5-7-18(15,16)10-12/h4,6,9,12-14H,2-3,5,7-8,10H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-methyl-4-thiophen-3-ylbutan-2-amine?
1-(1,1-dioxothiolan-3-yl)-N-methyl-4-thiophen-3-ylbutan-2-amine has a molecular weight of 287.45 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-N-methyl-4-thiophen-3-ylbutan-2-amine is sourced from PubChem (CID 105147931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).