N-[(1,1-dioxothiolan-3-yl)-(2-methylthiophen-3-yl)methyl]propan-1-amine

C13H21NO2S2 — CID 102833570

IUPACN-[(1,1-dioxothiolan-3-yl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccsc1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H21NO2S2/c1-3-6-14-13(12-4-7-17-10(12)2)11-5-8-18(15,16)9-11/h4,7,11,13-14H,3,5-6,8-9H2,1-2H3
InChIKeyCQGBWKYURCYOQB-UHFFFAOYSA-N
MW287.45 g/mol
LogP2.53
Rot. Bonds5

About N-[(1,1-dioxothiolan-3-yl)-(2-methylthiophen-3-yl)methyl]propan-1-amine

N-[(1,1-dioxothiolan-3-yl)-(2-methylthiophen-3-yl)methyl]propan-1-amine (PubChem CID 102833570) has the molecular formula C13H21NO2S2 and a molecular weight of 287.45 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)-(2-methylthiophen-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
PubChem CID102833570
Molecular FormulaC13H21NO2S2
Molecular Weight287.45 g/mol
Exact Mass287.10
IUPAC NameN-[(1,1-dioxothiolan-3-yl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccsc1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H21NO2S2/c1-3-6-14-13(12-4-7-17-10(12)2)11-5-8-18(15,16)9-11/h4,7,11,13-14H,3,5-6,8-9H2,1-2H3
InChIKeyCQGBWKYURCYOQB-UHFFFAOYSA-N
XLogP2.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1,1-dioxothiolan-3-yl)-(2-ethylphenyl)methyl]propan-1-amine
CID 62390710
N-[(2-chloro-4,5-dimethylphenyl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 115484164
N-[(2,5-dibromothiophen-3-yl)-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 64903911
N-[(1,1-dioxothiolan-3-yl)-(furan-3-yl)methyl]propan-1-amine
CID 113289806
N-[1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 102841954
N-[2,3-dihydro-1-benzofuran-7-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 114745996
N-[(2,3-difluoro-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 107513726
N-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]propan-1-amine
CID 64904123
N-[2-adamantyl-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 102840928
N-[(1,1-dioxothiolan-3-yl)-thiophen-2-ylmethyl]ethanamine
CID 64904958
N-[cyclobutyl-(2-methylthiophen-3-yl)methyl]ethanamine
CID 102832629
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)-(2-methylthiophen-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)-(2-methylthiophen-3-yl)methyl]propan-1-amine (CID 102833570) is N-[(1,1-dioxothiolan-3-yl)-(2-methylthiophen-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)-(2-methylthiophen-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)-(2-methylthiophen-3-yl)methyl]propan-1-amine is CCCNC(c1ccsc1C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)-(2-methylthiophen-3-yl)methyl]propan-1-amine?
The InChIKey is CQGBWKYURCYOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S2/c1-3-6-14-13(12-4-7-17-10(12)2)11-5-8-18(15,16)9-11/h4,7,11,13-14H,3,5-6,8-9H2,1-2H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)-(2-methylthiophen-3-yl)methyl]propan-1-amine?
N-[(1,1-dioxothiolan-3-yl)-(2-methylthiophen-3-yl)methyl]propan-1-amine has a molecular weight of 287.45 g/mol, XLogP of 2.53, 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)-(2-methylthiophen-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 102833570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).