1-(1,1-dioxothian-2-yl)-N-methyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine

C16H23NO3S — CID 104518545

IUPAC1-(1,1-dioxothian-2-yl)-N-methyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine
SMILESCNC(c1ccc2c(c1)CC(C)O2)C1CCCCS1(=O)=O
InChIInChI=1S/C16H23NO3S/c1-11-9-13-10-12(6-7-14(13)20-11)16(17-2)15-5-3-4-8-21(15,18)19/h6-7,10-11,15-17H,3-5,8-9H2,1-2H3
InChIKeyBYGQQWNZHVTKCE-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.24
Rot. Bonds3

About 1-(1,1-dioxothian-2-yl)-N-methyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine

1-(1,1-dioxothian-2-yl)-N-methyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine (PubChem CID 104518545) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 1-(1,1-dioxothian-2-yl)-N-methyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine.

Molecular Properties

Compound Name1-(1,1-dioxothian-2-yl)-N-methyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine
PubChem CID104518545
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name1-(1,1-dioxothian-2-yl)-N-methyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine
SMILESCNC(c1ccc2c(c1)CC(C)O2)C1CCCCS1(=O)=O
InChIInChI=1S/C16H23NO3S/c1-11-9-13-10-12(6-7-14(13)20-11)16(17-2)15-5-3-4-8-21(15,18)19/h6-7,10-11,15-17H,3-5,8-9H2,1-2H3
InChIKeyBYGQQWNZHVTKCE-UHFFFAOYSA-N
XLogP2.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1,1-dioxothian-2-yl)-N-methyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine with MolForge

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Related Compounds

1-(2,2-dimethylcyclohexyl)-N-methyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 107177306
N-methyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-(oxan-4-yl)methanamine
CID 55131785
1-(1,1-dioxothian-2-yl)-N-methyl-1-thiophen-3-ylmethanamine
CID 104988457
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
2-cycloheptyl-N-methyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanamine
CID 114457557
1-(1,1-dioxothian-2-yl)-N-methyl-1-(2,4,6-trimethylphenyl)methanamine
CID 104518499
1-(2-chlorophenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 115801368
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-(furan-3-yl)-N-methyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 43487185
1-(1,1-dioxothian-2-yl)-1-(2-ethylpyrazol-3-yl)-N-methylmethanamine
CID 115858133

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-2-yl)-N-methyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine?
The IUPAC name of 1-(1,1-dioxothian-2-yl)-N-methyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine (CID 104518545) is 1-(1,1-dioxothian-2-yl)-N-methyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine.
What is the SMILES notation for 1-(1,1-dioxothian-2-yl)-N-methyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine?
The canonical SMILES for 1-(1,1-dioxothian-2-yl)-N-methyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine is CNC(c1ccc2c(c1)CC(C)O2)C1CCCCS1(=O)=O.
What is the InChIKey of 1-(1,1-dioxothian-2-yl)-N-methyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine?
The InChIKey is BYGQQWNZHVTKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-11-9-13-10-12(6-7-14(13)20-11)16(17-2)15-5-3-4-8-21(15,18)19/h6-7,10-11,15-17H,3-5,8-9H2,1-2H3.
What are the key properties of 1-(1,1-dioxothian-2-yl)-N-methyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine?
1-(1,1-dioxothian-2-yl)-N-methyl-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine has a molecular weight of 309.43 g/mol, XLogP of 2.24, 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-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine is sourced from PubChem (CID 104518545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).