(11S)-11-chloro-2-methyl-6,11-dihydrobenzo[c][1]benzothiepine

C15H13ClS — CID 827096

IUPAC(11S)-11-chloro-2-methyl-6,11-dihydrobenzo[c][1]benzothiepine
SMILESCc1ccc2c(c1)[C@@H](Cl)c1ccccc1CS2
InChIInChI=1S/C15H13ClS/c1-10-6-7-14-13(8-10)15(16)12-5-3-2-4-11(12)9-17-14/h2-8,15H,9H2,1H3/t15-/m0/s1
InChIKeyWEKWAWSGOFOARR-HNNXBMFYSA-N
MW260.79 g/mol
LogP4.93
Rot. Bonds

About (11S)-11-chloro-2-methyl-6,11-dihydrobenzo[c][1]benzothiepine

(11S)-11-chloro-2-methyl-6,11-dihydrobenzo[c][1]benzothiepine (PubChem CID 827096) has the molecular formula C15H13ClS and a molecular weight of 260.79 g/mol. Its IUPAC name is (11S)-11-chloro-2-methyl-6,11-dihydrobenzo[c][1]benzothiepine.

Molecular Properties

Compound Name(11S)-11-chloro-2-methyl-6,11-dihydrobenzo[c][1]benzothiepine
PubChem CID827096
Molecular FormulaC15H13ClS
Molecular Weight260.79 g/mol
Exact Mass260.04
IUPAC Name(11S)-11-chloro-2-methyl-6,11-dihydrobenzo[c][1]benzothiepine
SMILESCc1ccc2c(c1)[C@@H](Cl)c1ccccc1CS2
InChIInChI=1S/C15H13ClS/c1-10-6-7-14-13(8-10)15(16)12-5-3-2-4-11(12)9-17-14/h2-8,15H,9H2,1H3/t15-/m0/s1
InChIKeyWEKWAWSGOFOARR-HNNXBMFYSA-N
XLogP4.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.79
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (11S)-11-chloro-2-methyl-6,11-dihydrobenzo[c][1]benzothiepine with MolForge

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Related Compounds

11-tert-butyl-6,11-dihydrobenzo[c][1]benzothiepine;ethane
CID 165013159
11-chloro-10-ethoxy-6,11-dihydrobenzo[c][1]benzothiepine
CID 167028027
(11S)-6,11-dihydrobenzo[c][1]benzothiepine-11-carbonitrile
CID 827066
2-[[(11R)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]sulfanyl]ethyl-dimethylazanium
CID 6947908
3-[3-[4-[(11R)-2-methyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one
CID 92969661
12-iodo-1,2,3,4,7,12-hexahydronaphtho[2,3-c][2]benzothiepine
CID 138481869
1-(5-methyl-2,3-dihydro-1-benzothiophen-3-yl)propan-2-ol
CID 117201801
11-chloro-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepine;ethane
CID 142431714
(11R)-6,11-dihydrobenzo[c][1]benzothiepine-11-carboxamide
CID 827179
(4S)-6-methyl-3,4-dihydro-2H-thiochromen-4-amine
CID 51885338
(4R)-6-methyl-3,4-dihydro-2H-thiochromen-4-amine
CID 51885336
2-[[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]oxy]-N,N-dimethylethanamine
CID 7045626

Frequently Asked Questions

What is the IUPAC name of (11S)-11-chloro-2-methyl-6,11-dihydrobenzo[c][1]benzothiepine?
The IUPAC name of (11S)-11-chloro-2-methyl-6,11-dihydrobenzo[c][1]benzothiepine (CID 827096) is (11S)-11-chloro-2-methyl-6,11-dihydrobenzo[c][1]benzothiepine.
What is the SMILES notation for (11S)-11-chloro-2-methyl-6,11-dihydrobenzo[c][1]benzothiepine?
The canonical SMILES for (11S)-11-chloro-2-methyl-6,11-dihydrobenzo[c][1]benzothiepine is Cc1ccc2c(c1)[C@@H](Cl)c1ccccc1CS2.
What is the InChIKey of (11S)-11-chloro-2-methyl-6,11-dihydrobenzo[c][1]benzothiepine?
The InChIKey is WEKWAWSGOFOARR-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H13ClS/c1-10-6-7-14-13(8-10)15(16)12-5-3-2-4-11(12)9-17-14/h2-8,15H,9H2,1H3/t15-/m0/s1.
What are the key properties of (11S)-11-chloro-2-methyl-6,11-dihydrobenzo[c][1]benzothiepine?
(11S)-11-chloro-2-methyl-6,11-dihydrobenzo[c][1]benzothiepine has a molecular weight of 260.79 g/mol, XLogP of 4.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-11-chloro-2-methyl-6,11-dihydrobenzo[c][1]benzothiepine is sourced from PubChem (CID 827096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).