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

C13H15NS — CID 164872463

IUPAC4-methyl-2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepine
SMILESCC1Cc2sc3ccccc3c2CCN1
InChIInChI=1S/C13H15NS/c1-9-8-13-11(6-7-14-9)10-4-2-3-5-12(10)15-13/h2-5,9,14H,6-8H2,1H3
InChIKeyVTEXTDDLAURYHH-UHFFFAOYSA-N
MW217.34 g/mol
LogP2.98
Rot. Bonds

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

4-methyl-2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepine (PubChem CID 164872463) has the molecular formula C13H15NS and a molecular weight of 217.34 g/mol. Its IUPAC name is 4-methyl-2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepine.

Molecular Properties

Compound Name4-methyl-2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepine
PubChem CID164872463
Molecular FormulaC13H15NS
Molecular Weight217.34 g/mol
Exact Mass217.09
IUPAC Name4-methyl-2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepine
SMILESCC1Cc2sc3ccccc3c2CCN1
InChIInChI=1S/C13H15NS/c1-9-8-13-11(6-7-14-9)10-4-2-3-5-12(10)15-13/h2-5,9,14H,6-8H2,1H3
InChIKeyVTEXTDDLAURYHH-UHFFFAOYSA-N
XLogP2.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-methyl-2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepine with MolForge

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Related Compounds

(1S)-1-propan-2-yl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine
CID 821826
1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridine
CID 11355956
2-bromo-3-methyl-3,4-dihydrodibenzothiophene
CID 146554864
3,4-dihydro-1H-thiopyrano[3,4-b][1]benzothiole
CID 154337332
3,4-dimethyl-1,2,3,4-tetrahydrodibenzothiophene
CID 154947836
2,6-dimethyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
CID 170405716
(3aS)-3,3a,4,10-tetrahydro-2H-[1]benzothiolo[2,3-f]indolizin-1-one
CID 101464495
2-methyl-1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepine
CID 155294664
(3R)-N,N-diethyl-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-c]pyridine-3-carboxamide
CID 14925509
1-(3-chloro-1-benzothiophen-2-yl)-5-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 71115940
(4S)-1,2,3,4-tetrahydrodibenzothiophen-4-amine
CID 81453544
4-bromo-1-methyl-1,2,3,4-tetrahydrodibenzothiophene
CID 115418076

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepine?
The IUPAC name of 4-methyl-2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepine (CID 164872463) is 4-methyl-2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepine.
What is the SMILES notation for 4-methyl-2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepine?
The canonical SMILES for 4-methyl-2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepine is CC1Cc2sc3ccccc3c2CCN1.
What is the InChIKey of 4-methyl-2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepine?
The InChIKey is VTEXTDDLAURYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NS/c1-9-8-13-11(6-7-14-9)10-4-2-3-5-12(10)15-13/h2-5,9,14H,6-8H2,1H3.
What are the key properties of 4-methyl-2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepine?
4-methyl-2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepine has a molecular weight of 217.34 g/mol, XLogP of 2.98, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepine is sourced from PubChem (CID 164872463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).