(6R)-3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine

C16H15ClOS — CID 826341

IUPAC(6R)-3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine
SMILESCCO[C@@H]1Cc2cc(Cl)ccc2Sc2ccccc21
InChIInChI=1S/C16H15ClOS/c1-2-18-14-10-11-9-12(17)7-8-15(11)19-16-6-4-3-5-13(14)16/h3-9,14H,2,10H2,1H3/t14-/m1/s1
InChIKeyKEJFVNRAXBWVRH-CQSZACIVSA-N
MW290.81 g/mol
LogP5.12
Rot. Bonds2

About (6R)-3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine

(6R)-3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine (PubChem CID 826341) has the molecular formula C16H15ClOS and a molecular weight of 290.81 g/mol. Its IUPAC name is (6R)-3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine.

Molecular Properties

Compound Name(6R)-3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine
PubChem CID826341
Molecular FormulaC16H15ClOS
Molecular Weight290.81 g/mol
Exact Mass290.05
IUPAC Name(6R)-3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine
SMILESCCO[C@@H]1Cc2cc(Cl)ccc2Sc2ccccc21
InChIInChI=1S/C16H15ClOS/c1-2-18-14-10-11-9-12(17)7-8-15(11)19-16-6-4-3-5-13(14)16/h3-9,14H,2,10H2,1H3/t14-/m1/s1
InChIKeyKEJFVNRAXBWVRH-CQSZACIVSA-N
XLogP5.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.81
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(6S)-3-chloro-N,N-diethyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine
CID 826443
3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-thiol
CID 14361272
3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-amine
CID 24837567
2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)oxy]-N,N-dimethylethanamine
CID 29652
1,4-bis(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 3055980
1-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazine
CID 9499645
2-[(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]-N,N-dimethylethanamine
CID 21198
3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-carboxylic acid
CID 12957333
N-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-N',N'-dimethylethane-1,2-diamine
CID 92759401
5-(2-bromoethoxy)-5,6-dihydrobenzo[b][1]benzothiepine
CID 18787012
4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)morpholine
CID 14772338
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 3055979

Frequently Asked Questions

What is the IUPAC name of (6R)-3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine?
The IUPAC name of (6R)-3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine (CID 826341) is (6R)-3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine.
What is the SMILES notation for (6R)-3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine?
The canonical SMILES for (6R)-3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine is CCO[C@@H]1Cc2cc(Cl)ccc2Sc2ccccc21.
What is the InChIKey of (6R)-3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine?
The InChIKey is KEJFVNRAXBWVRH-CQSZACIVSA-N. The full InChI is InChI=1S/C16H15ClOS/c1-2-18-14-10-11-9-12(17)7-8-15(11)19-16-6-4-3-5-13(14)16/h3-9,14H,2,10H2,1H3/t14-/m1/s1.
What are the key properties of (6R)-3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine?
(6R)-3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine has a molecular weight of 290.81 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine is sourced from PubChem (CID 826341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).