N-methyl-4-methylsulfonyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine

C14H23NO2S2 — CID 115820921

IUPACN-methyl-4-methylsulfonyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine
SMILESCNC(CCCS(C)(=O)=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C14H23NO2S2/c1-15-12(7-5-9-19(2,16)17)14-10-11-6-3-4-8-13(11)18-14/h10,12,15H,3-9H2,1-2H3
InChIKeyJBEKZTMNARRQDI-UHFFFAOYSA-N
MW301.48 g/mol
LogP2.71
Rot. Bonds6

About N-methyl-4-methylsulfonyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine

N-methyl-4-methylsulfonyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine (PubChem CID 115820921) has the molecular formula C14H23NO2S2 and a molecular weight of 301.48 g/mol. Its IUPAC name is N-methyl-4-methylsulfonyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine.

Molecular Properties

Compound NameN-methyl-4-methylsulfonyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine
PubChem CID115820921
Molecular FormulaC14H23NO2S2
Molecular Weight301.48 g/mol
Exact Mass301.12
IUPAC NameN-methyl-4-methylsulfonyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine
SMILESCNC(CCCS(C)(=O)=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C14H23NO2S2/c1-15-12(7-5-9-19(2,16)17)14-10-11-6-3-4-8-13(11)18-14/h10,12,15H,3-9H2,1-2H3
InChIKeyJBEKZTMNARRQDI-UHFFFAOYSA-N
XLogP2.71
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)decan-1-amine
CID 115831741
N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)heptan-1-amine
CID 115833589
N-ethyl-3-methylsulfonyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propan-1-amine
CID 115848086
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-methylnonan-1-amine
CID 115835124
N-methyl-4-phenyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine
CID 115849606
4-ethylsulfonyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-ol
CID 115803769
[5-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hexyl]hydrazine
CID 105331199
2-cyclopropyl-N-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine
CID 104986496
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(2,3-dihydro-1H-inden-5-yl)-N-methylethanamine
CID 115864830
1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pentylhydrazine
CID 105293687
N-methyl-4-methylsulfonyl-1-thiophen-2-ylbutan-1-amine
CID 63192027
N-propyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pentan-1-amine
CID 115832731

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-methylsulfonyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine?
The IUPAC name of N-methyl-4-methylsulfonyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine (CID 115820921) is N-methyl-4-methylsulfonyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine.
What is the SMILES notation for N-methyl-4-methylsulfonyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine?
The canonical SMILES for N-methyl-4-methylsulfonyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine is CNC(CCCS(C)(=O)=O)c1cc2c(s1)CCCC2.
What is the InChIKey of N-methyl-4-methylsulfonyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine?
The InChIKey is JBEKZTMNARRQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S2/c1-15-12(7-5-9-19(2,16)17)14-10-11-6-3-4-8-13(11)18-14/h10,12,15H,3-9H2,1-2H3.
What are the key properties of N-methyl-4-methylsulfonyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine?
N-methyl-4-methylsulfonyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine has a molecular weight of 301.48 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-methylsulfonyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine is sourced from PubChem (CID 115820921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).