1-(1,1-dioxothian-2-yl)-N-methyl-1-(2,4,6-trimethylphenyl)methanamine

C16H25NO2S — CID 104518499

IUPAC1-(1,1-dioxothian-2-yl)-N-methyl-1-(2,4,6-trimethylphenyl)methanamine
SMILESCNC(c1c(C)cc(C)cc1C)C1CCCCS1(=O)=O
InChIInChI=1S/C16H25NO2S/c1-11-9-12(2)15(13(3)10-11)16(17-4)14-7-5-6-8-20(14,18)19/h9-10,14,16-17H,5-8H2,1-4H3
InChIKeySJGQLDHQVVKJGH-UHFFFAOYSA-N
MW295.45 g/mol
LogP2.84
Rot. Bonds3

About 1-(1,1-dioxothian-2-yl)-N-methyl-1-(2,4,6-trimethylphenyl)methanamine

1-(1,1-dioxothian-2-yl)-N-methyl-1-(2,4,6-trimethylphenyl)methanamine (PubChem CID 104518499) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 1-(1,1-dioxothian-2-yl)-N-methyl-1-(2,4,6-trimethylphenyl)methanamine.

Molecular Properties

Compound Name1-(1,1-dioxothian-2-yl)-N-methyl-1-(2,4,6-trimethylphenyl)methanamine
PubChem CID104518499
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name1-(1,1-dioxothian-2-yl)-N-methyl-1-(2,4,6-trimethylphenyl)methanamine
SMILESCNC(c1c(C)cc(C)cc1C)C1CCCCS1(=O)=O
InChIInChI=1S/C16H25NO2S/c1-11-9-12(2)15(13(3)10-11)16(17-4)14-7-5-6-8-20(14,18)19/h9-10,14,16-17H,5-8H2,1-4H3
InChIKeySJGQLDHQVVKJGH-UHFFFAOYSA-N
XLogP2.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-dioxothian-2-yl)-1-(4-fluoro-3,5-dimethylphenyl)-N-methylmethanamine
CID 104518931
(1,1-dioxothian-2-yl)-(2-fluoro-4,6-dimethylphenyl)methanamine
CID 106883860
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-cyclobutyl-N-methyl-1-(2,4,6-trimethylphenyl)methanamine
CID 43484275
1-(1,1-dioxothian-2-yl)-N-methyl-1-thiophen-3-ylmethanamine
CID 104988457
1-(2-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 115801368
1-(1,1-dioxothian-2-yl)-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine
CID 115852209
1-(1,1-dioxothian-2-yl)-N-methyl-1-(1-methylimidazol-2-yl)methanamine
CID 115860039
1-(2,5-dichloro-4-methoxyphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 104519095
1-(4-bromo-5-chloro-2-fluorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 105398705
1-(1,1-dioxothian-2-yl)-N-methyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 104518545

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-2-yl)-N-methyl-1-(2,4,6-trimethylphenyl)methanamine?
The IUPAC name of 1-(1,1-dioxothian-2-yl)-N-methyl-1-(2,4,6-trimethylphenyl)methanamine (CID 104518499) is 1-(1,1-dioxothian-2-yl)-N-methyl-1-(2,4,6-trimethylphenyl)methanamine.
What is the SMILES notation for 1-(1,1-dioxothian-2-yl)-N-methyl-1-(2,4,6-trimethylphenyl)methanamine?
The canonical SMILES for 1-(1,1-dioxothian-2-yl)-N-methyl-1-(2,4,6-trimethylphenyl)methanamine is CNC(c1c(C)cc(C)cc1C)C1CCCCS1(=O)=O.
What is the InChIKey of 1-(1,1-dioxothian-2-yl)-N-methyl-1-(2,4,6-trimethylphenyl)methanamine?
The InChIKey is SJGQLDHQVVKJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-11-9-12(2)15(13(3)10-11)16(17-4)14-7-5-6-8-20(14,18)19/h9-10,14,16-17H,5-8H2,1-4H3.
What are the key properties of 1-(1,1-dioxothian-2-yl)-N-methyl-1-(2,4,6-trimethylphenyl)methanamine?
1-(1,1-dioxothian-2-yl)-N-methyl-1-(2,4,6-trimethylphenyl)methanamine has a molecular weight of 295.45 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-2-yl)-N-methyl-1-(2,4,6-trimethylphenyl)methanamine is sourced from PubChem (CID 104518499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).