1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylsulfanylazepane

C16H23NS2 — CID 114237826

IUPAC1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylsulfanylazepane
SMILESCSC1CCCN(CC2CSc3ccccc32)CC1
InChIInChI=1S/C16H23NS2/c1-18-14-5-4-9-17(10-8-14)11-13-12-19-16-7-3-2-6-15(13)16/h2-3,6-7,13-14H,4-5,8-12H2,1H3
InChIKeyINXRUAKURFLAGO-UHFFFAOYSA-N
MW293.50 g/mol
LogP4.09
Rot. Bonds3

About 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylsulfanylazepane

1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylsulfanylazepane (PubChem CID 114237826) has the molecular formula C16H23NS2 and a molecular weight of 293.50 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylsulfanylazepane.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylsulfanylazepane
PubChem CID114237826
Molecular FormulaC16H23NS2
Molecular Weight293.50 g/mol
Exact Mass293.13
IUPAC Name1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylsulfanylazepane
SMILESCSC1CCCN(CC2CSc3ccccc32)CC1
InChIInChI=1S/C16H23NS2/c1-18-14-5-4-9-17(10-8-14)11-13-12-19-16-7-3-2-6-15(13)16/h2-3,6-7,13-14H,4-5,8-12H2,1H3
InChIKeyINXRUAKURFLAGO-UHFFFAOYSA-N
XLogP4.09
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.50
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine
CID 79314899
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methoxypiperidine
CID 79319858
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-3-amine
CID 79220739
(3R)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-3-ol
CID 79221764
1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 79318724
1-(2-bromoethyl)-4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1,4-diazepane
CID 80666638
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N,N-diethylpyrrolidin-3-amine
CID 79315327
2-[4-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperazin-1-yl]ethanol
CID 79221064
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidine-4-carboximidamide
CID 79221106
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3,3-dimethyl-1,4-diazepane
CID 79226156
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methyl-1,4-diazepane
CID 79226076
3-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-4-yl]propanoic acid
CID 79215688

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylsulfanylazepane?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylsulfanylazepane (CID 114237826) is 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylsulfanylazepane.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylsulfanylazepane?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylsulfanylazepane is CSC1CCCN(CC2CSc3ccccc32)CC1.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylsulfanylazepane?
The InChIKey is INXRUAKURFLAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NS2/c1-18-14-5-4-9-17(10-8-14)11-13-12-19-16-7-3-2-6-15(13)16/h2-3,6-7,13-14H,4-5,8-12H2,1H3.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylsulfanylazepane?
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylsulfanylazepane has a molecular weight of 293.50 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylsulfanylazepane is sourced from PubChem (CID 114237826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).