1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylsulfonylpropan-1-amine

C13H19NO2S2 — CID 114984074

IUPAC1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylsulfonylpropan-1-amine
SMILESCNC(CCS(C)(=O)=O)C1CSc2ccccc21
InChIInChI=1S/C13H19NO2S2/c1-14-12(7-8-18(2,15)16)11-9-17-13-6-4-3-5-10(11)13/h3-6,11-12,14H,7-9H2,1-2H3
InChIKeyKKSGQENULDPEER-UHFFFAOYSA-N
MW285.43 g/mol
LogP1.90
Rot. Bonds5

About 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylsulfonylpropan-1-amine

1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylsulfonylpropan-1-amine (PubChem CID 114984074) has the molecular formula C13H19NO2S2 and a molecular weight of 285.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylsulfonylpropan-1-amine
PubChem CID114984074
Molecular FormulaC13H19NO2S2
Molecular Weight285.43 g/mol
Exact Mass285.09
IUPAC Name1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylsulfonylpropan-1-amine
SMILESCNC(CCS(C)(=O)=O)C1CSc2ccccc21
InChIInChI=1S/C13H19NO2S2/c1-14-12(7-8-18(2,15)16)11-9-17-13-6-4-3-5-10(11)13/h3-6,11-12,14H,7-9H2,1-2H3
InChIKeyKKSGQENULDPEER-UHFFFAOYSA-N
XLogP1.90
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1-benzothiophen-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine
CID 105156258
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylhex-5-en-1-amine
CID 105152995
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylidenepentan-1-amine
CID 105163853
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine
CID 105162705
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 105156538
2-(3,4-dichlorophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylethanamine
CID 105136455
1-cyclohexyl-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylmethanamine
CID 105079433
1-cycloheptyl-1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methylmethanamine
CID 105176241
[1-(2,3-dihydro-1-benzothiophen-3-yl)-4,4-dimethylpentyl]hydrazine
CID 105300003
1-(2,3-dihydro-1-benzothiophen-3-yl)-2-(5-ethyl-2-pyridinyl)-N-methylethanamine
CID 105168842
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethylheptan-1-amine
CID 105125987
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethyl-3-thiophen-2-ylpropan-1-amine
CID 105150234

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylsulfonylpropan-1-amine?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylsulfonylpropan-1-amine (CID 114984074) is 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylsulfonylpropan-1-amine?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylsulfonylpropan-1-amine is CNC(CCS(C)(=O)=O)C1CSc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylsulfonylpropan-1-amine?
The InChIKey is KKSGQENULDPEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S2/c1-14-12(7-8-18(2,15)16)11-9-17-13-6-4-3-5-10(11)13/h3-6,11-12,14H,7-9H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylsulfonylpropan-1-amine?
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylsulfonylpropan-1-amine has a molecular weight of 285.43 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-3-yl)-N-methyl-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 114984074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).