1-(1,1-dioxothian-2-yl)-N-methyl-1-thiophen-3-ylmethanamine

C11H17NO2S2 — CID 104988457

IUPAC1-(1,1-dioxothian-2-yl)-N-methyl-1-thiophen-3-ylmethanamine
SMILESCNC(c1ccsc1)C1CCCCS1(=O)=O
InChIInChI=1S/C11H17NO2S2/c1-12-11(9-5-6-15-8-9)10-4-2-3-7-16(10,13)14/h5-6,8,10-12H,2-4,7H2,1H3
InChIKeyRYEDOFNQICOKGB-UHFFFAOYSA-N
MW259.40 g/mol
LogP1.98
Rot. Bonds3

About 1-(1,1-dioxothian-2-yl)-N-methyl-1-thiophen-3-ylmethanamine

1-(1,1-dioxothian-2-yl)-N-methyl-1-thiophen-3-ylmethanamine (PubChem CID 104988457) has the molecular formula C11H17NO2S2 and a molecular weight of 259.40 g/mol. Its IUPAC name is 1-(1,1-dioxothian-2-yl)-N-methyl-1-thiophen-3-ylmethanamine.

Molecular Properties

Compound Name1-(1,1-dioxothian-2-yl)-N-methyl-1-thiophen-3-ylmethanamine
PubChem CID104988457
Molecular FormulaC11H17NO2S2
Molecular Weight259.40 g/mol
Exact Mass259.07
IUPAC Name1-(1,1-dioxothian-2-yl)-N-methyl-1-thiophen-3-ylmethanamine
SMILESCNC(c1ccsc1)C1CCCCS1(=O)=O
InChIInChI=1S/C11H17NO2S2/c1-12-11(9-5-6-15-8-9)10-4-2-3-7-16(10,13)14/h5-6,8,10-12H,2-4,7H2,1H3
InChIKeyRYEDOFNQICOKGB-UHFFFAOYSA-N
XLogP1.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,1-dioxothian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine
CID 115852209
1-(1,1-dioxothian-2-yl)-1-(4-fluoro-3,5-dimethylphenyl)-N-methylmethanamine
CID 104518931
1-(1,1-dioxothian-2-yl)-N-methyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 104518545
1-(2-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 115801368
1-(1,1-dioxothian-2-yl)-N-methyl-1-(2,4,6-trimethylphenyl)methanamine
CID 104518499
1-(2,2-dimethylcyclohexyl)-N-methyl-1-thiophen-3-ylmethanamine
CID 107189170
1-(2,3-difluoro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 107515345
1-(2,3-dimethylphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 115850460
1-(7-bromo-1-benzothiophen-3-yl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 104519044
1-(1,1-dioxothian-2-yl)-1-(2-ethoxyphenyl)-N-methylmethanamine
CID 115853689
N-[(1,1-dioxothiolan-2-yl)methyl]-1-thiophen-3-ylethanamine
CID 81038590
1-(1,1-dioxothian-2-yl)-N-methyl-1-(1-methylimidazol-2-yl)methanamine
CID 115860039

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-2-yl)-N-methyl-1-thiophen-3-ylmethanamine?
The IUPAC name of 1-(1,1-dioxothian-2-yl)-N-methyl-1-thiophen-3-ylmethanamine (CID 104988457) is 1-(1,1-dioxothian-2-yl)-N-methyl-1-thiophen-3-ylmethanamine.
What is the SMILES notation for 1-(1,1-dioxothian-2-yl)-N-methyl-1-thiophen-3-ylmethanamine?
The canonical SMILES for 1-(1,1-dioxothian-2-yl)-N-methyl-1-thiophen-3-ylmethanamine is CNC(c1ccsc1)C1CCCCS1(=O)=O.
What is the InChIKey of 1-(1,1-dioxothian-2-yl)-N-methyl-1-thiophen-3-ylmethanamine?
The InChIKey is RYEDOFNQICOKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S2/c1-12-11(9-5-6-15-8-9)10-4-2-3-7-16(10,13)14/h5-6,8,10-12H,2-4,7H2,1H3.
What are the key properties of 1-(1,1-dioxothian-2-yl)-N-methyl-1-thiophen-3-ylmethanamine?
1-(1,1-dioxothian-2-yl)-N-methyl-1-thiophen-3-ylmethanamine has a molecular weight of 259.40 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-2-yl)-N-methyl-1-thiophen-3-ylmethanamine is sourced from PubChem (CID 104988457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).