2H-[1]benzothiolo[2,3-c]azepine

C12H9NS — CID 154212483

IUPAC2H-[1]benzothiolo[2,3-c]azepine
SMILESC1=CNC=c2sc3ccccc3c2=C1
InChIInChI=1S/C12H9NS/c1-2-6-11-9(4-1)10-5-3-7-13-8-12(10)14-11/h1-8,13H
InChIKeyHRFGPYNKOYYXDF-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.54
Rot. Bonds

About 2H-[1]benzothiolo[2,3-c]azepine

2H-[1]benzothiolo[2,3-c]azepine (PubChem CID 154212483) has the molecular formula C12H9NS and a molecular weight of 199.28 g/mol. Its IUPAC name is 2H-[1]benzothiolo[2,3-c]azepine.

Molecular Properties

Compound Name2H-[1]benzothiolo[2,3-c]azepine
PubChem CID154212483
Molecular FormulaC12H9NS
Molecular Weight199.28 g/mol
Exact Mass199.05
IUPAC Name2H-[1]benzothiolo[2,3-c]azepine
SMILESC1=CNC=c2sc3ccccc3c2=C1
InChIInChI=1S/C12H9NS/c1-2-6-11-9(4-1)10-5-3-7-13-8-12(10)14-11/h1-8,13H
InChIKeyHRFGPYNKOYYXDF-UHFFFAOYSA-N
XLogP1.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-phenyl-7H-cyclohepta[b][1]benzothiole
CID 130379651
dibenzothiophene;methane
CID 162233710
bis(dibenzothiophene);ethane
CID 143921746
11,11a-dihydro-6aH-[1]benzothiolo[3,2-b]carbazole
CID 118682475
(1Z,10Z,19Z,28Z)-9,12,27,30-tetrathianonacyclo[27.7.0.02,10.03,8.011,19.013,18.020,28.021,26.031,36]hexatriaconta-1,3,5,7,10,13,15,17,19,21,23,25,28,31,33,35-hexadecaene
CID 15554848
dibenzothiophene;formaldehyde
CID 20556925
[1]benzothiolo[2,3-b][1]benzothiole
CID 683562
dibenzothiophene;ethane;molecular hydrogen
CID 145320534
1-cyclopenta-1,3-dien-1-ylcyclopenta-1,3-diene;dibenzothiophene
CID 174827544
10,14-dithia-12-phosphapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 177415127
12,29,46-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.06,11.019,35.021,33.022,30.023,28.038,50.039,47.040,45]henpentaconta-1,4(16),5(13),6,8,10,14,18,21(33),22(30),23,25,27,31,35,38(50),39(47),40,42,44,48-henicosaene-17,34,51-trione
CID 142384547
6,23,40-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.07,12.019,35.021,33.022,30.024,29.038,50.039,47.041,46]henpentaconta-1,4(16),5(13),7,9,11,14,18,21(33),22(30),24,26,28,31,35,38(50),39(47),41,43,45,48-henicosaene-17,34,51-trione
CID 142384503

Frequently Asked Questions

What is the IUPAC name of 2H-[1]benzothiolo[2,3-c]azepine?
The IUPAC name of 2H-[1]benzothiolo[2,3-c]azepine (CID 154212483) is 2H-[1]benzothiolo[2,3-c]azepine.
What is the SMILES notation for 2H-[1]benzothiolo[2,3-c]azepine?
The canonical SMILES for 2H-[1]benzothiolo[2,3-c]azepine is C1=CNC=c2sc3ccccc3c2=C1.
What is the InChIKey of 2H-[1]benzothiolo[2,3-c]azepine?
The InChIKey is HRFGPYNKOYYXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NS/c1-2-6-11-9(4-1)10-5-3-7-13-8-12(10)14-11/h1-8,13H.
What are the key properties of 2H-[1]benzothiolo[2,3-c]azepine?
2H-[1]benzothiolo[2,3-c]azepine has a molecular weight of 199.28 g/mol, XLogP of 1.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-[1]benzothiolo[2,3-c]azepine is sourced from PubChem (CID 154212483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).