2-methyl-1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepine

C13H15NS — CID 155294664

IUPAC2-methyl-1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepine
SMILESCN1CCCc2c(sc3ccccc23)C1
InChIInChI=1S/C13H15NS/c1-14-8-4-6-11-10-5-2-3-7-12(10)15-13(11)9-14/h2-3,5,7H,4,6,8-9H2,1H3
InChIKeyKFJCKCGHVVTALR-UHFFFAOYSA-N
MW217.34 g/mol
LogP3.28
Rot. Bonds

About 2-methyl-1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepine

2-methyl-1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepine (PubChem CID 155294664) has the molecular formula C13H15NS and a molecular weight of 217.34 g/mol. Its IUPAC name is 2-methyl-1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepine.

Molecular Properties

Compound Name2-methyl-1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepine
PubChem CID155294664
Molecular FormulaC13H15NS
Molecular Weight217.34 g/mol
Exact Mass217.09
IUPAC Name2-methyl-1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepine
SMILESCN1CCCc2c(sc3ccccc23)C1
InChIInChI=1S/C13H15NS/c1-14-8-4-6-11-10-5-2-3-7-12(10)15-13(11)9-14/h2-3,5,7H,4,6,8-9H2,1H3
InChIKeyKFJCKCGHVVTALR-UHFFFAOYSA-N
XLogP3.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-fluoro-2-methyl-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine
CID 164872768
(3aS)-1,2,3,3a,4,10-hexahydro-[1]benzothiolo[2,3-f]indolizine
CID 101464496
(3aS)-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one
CID 101464495
2-methyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole;molecular hydrogen
CID 143420706
3,4-dihydro-1H-thiopyrano[3,4-b][1]benzothiole
CID 154337332
1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine
CID 11355956
2-(2-methylpropyl)-3,4-dihydro-1H-thiochromeno[3,2-c]pyridin-10-one
CID 13269343
4-methyl-2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepine
CID 164872463
(5R)-11-methyl-5-phenyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 949029
(4S)-1,2,3,4-tetrahydrodibenzothiophen-4-amine
CID 81453544
2-bromo-5-methyl-4,6,7,8-tetrahydrothieno[3,2-c]azepine
CID 82384737
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 5146460

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepine?
The IUPAC name of 2-methyl-1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepine (CID 155294664) is 2-methyl-1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepine.
What is the SMILES notation for 2-methyl-1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepine?
The canonical SMILES for 2-methyl-1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepine is CN1CCCc2c(sc3ccccc23)C1.
What is the InChIKey of 2-methyl-1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepine?
The InChIKey is KFJCKCGHVVTALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NS/c1-14-8-4-6-11-10-5-2-3-7-12(10)15-13(11)9-14/h2-3,5,7H,4,6,8-9H2,1H3.
What are the key properties of 2-methyl-1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepine?
2-methyl-1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepine has a molecular weight of 217.34 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepine is sourced from PubChem (CID 155294664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).