2-methylsulfanylbenzo[b][1]benzazepine-11-carbonyl chloride

C16H12ClNOS — CID 86257701

IUPAC2-methylsulfanylbenzo[b][1]benzazepine-11-carbonyl chloride
SMILESCSc1ccc2c(c1)N(C(=O)Cl)c1ccccc1C=C2
InChIInChI=1S/C16H12ClNOS/c1-20-13-9-8-12-7-6-11-4-2-3-5-14(11)18(16(17)19)15(12)10-13/h2-10H,1H3
InChIKeyYQTLLEIDIHJNRU-UHFFFAOYSA-N
MW301.80 g/mol
LogP5.39
Rot. Bonds1

About 2-methylsulfanylbenzo[b][1]benzazepine-11-carbonyl chloride

2-methylsulfanylbenzo[b][1]benzazepine-11-carbonyl chloride (PubChem CID 86257701) has the molecular formula C16H12ClNOS and a molecular weight of 301.80 g/mol. Its IUPAC name is 2-methylsulfanylbenzo[b][1]benzazepine-11-carbonyl chloride.

Molecular Properties

Compound Name2-methylsulfanylbenzo[b][1]benzazepine-11-carbonyl chloride
PubChem CID86257701
Molecular FormulaC16H12ClNOS
Molecular Weight301.80 g/mol
Exact Mass301.03
IUPAC Name2-methylsulfanylbenzo[b][1]benzazepine-11-carbonyl chloride
SMILESCSc1ccc2c(c1)N(C(=O)Cl)c1ccccc1C=C2
InChIInChI=1S/C16H12ClNOS/c1-20-13-9-8-12-7-6-11-4-2-3-5-14(11)18(16(17)19)15(12)10-13/h2-10H,1H3
InChIKeyYQTLLEIDIHJNRU-UHFFFAOYSA-N
XLogP5.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.80
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-3-(2-methylsulfanylbenzo[b][1]benzazepin-11-yl)propan-1-amine
CID 154324272
9H-acridine-10-carbonyl chloride
CID 165358723
phenyl benzo[b][1]benzazepine-11-carboxylate
CID 110168207
(2S,4R)-3-oxa-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene-11-carbonyl chloride
CID 92860597
2-(6-azaspiro[2.5]octan-6-yl)-4-methylsulfanylbenzoyl chloride
CID 170791314
2,9-dichlorobenzo[b][1]benzazepine-11-carboxamide
CID 70516216
[1-(2-fluorophenyl)pyrrol-3-yl]-(4-methylsulfanylphenyl)methanone
CID 46939835
2-chloro-N-[2-(4-methylpiperazin-1-yl)phenyl]-5-methylsulfanylbenzamide
CID 8834278
4-aminohex-5-enoic acid;benzo[b][1]benzazepine-11-carboxamide
CID 66608815
4-methylsulfanylphenol;propan-2-one
CID 158861841
(2Z)-1-methyl-2-(2-methylprop-2-enylidene)quinoline
CID 144960539
hydrogen peroxide;methylsulfanylbenzene
CID 87661079

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylbenzo[b][1]benzazepine-11-carbonyl chloride?
The IUPAC name of 2-methylsulfanylbenzo[b][1]benzazepine-11-carbonyl chloride (CID 86257701) is 2-methylsulfanylbenzo[b][1]benzazepine-11-carbonyl chloride.
What is the SMILES notation for 2-methylsulfanylbenzo[b][1]benzazepine-11-carbonyl chloride?
The canonical SMILES for 2-methylsulfanylbenzo[b][1]benzazepine-11-carbonyl chloride is CSc1ccc2c(c1)N(C(=O)Cl)c1ccccc1C=C2.
What is the InChIKey of 2-methylsulfanylbenzo[b][1]benzazepine-11-carbonyl chloride?
The InChIKey is YQTLLEIDIHJNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNOS/c1-20-13-9-8-12-7-6-11-4-2-3-5-14(11)18(16(17)19)15(12)10-13/h2-10H,1H3.
What are the key properties of 2-methylsulfanylbenzo[b][1]benzazepine-11-carbonyl chloride?
2-methylsulfanylbenzo[b][1]benzazepine-11-carbonyl chloride has a molecular weight of 301.80 g/mol, XLogP of 5.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylbenzo[b][1]benzazepine-11-carbonyl chloride is sourced from PubChem (CID 86257701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).