3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-thiol

C14H11ClS2 — CID 14361272

IUPAC3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-thiol
SMILESSC1Cc2cc(Cl)ccc2Sc2ccccc21
InChIInChI=1S/C14H11ClS2/c15-10-5-6-13-9(7-10)8-12(16)11-3-1-2-4-14(11)17-13/h1-7,12,16H,8H2
InChIKeyCJIQWLISDOYFHC-UHFFFAOYSA-N
MW278.83 g/mol
LogP5.02
Rot. Bonds

About 3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-thiol

3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-thiol (PubChem CID 14361272) has the molecular formula C14H11ClS2 and a molecular weight of 278.83 g/mol. Its IUPAC name is 3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-thiol.

Molecular Properties

Compound Name3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-thiol
PubChem CID14361272
Molecular FormulaC14H11ClS2
Molecular Weight278.83 g/mol
Exact Mass278.00
IUPAC Name3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-thiol
SMILESSC1Cc2cc(Cl)ccc2Sc2ccccc21
InChIInChI=1S/C14H11ClS2/c15-10-5-6-13-9(7-10)8-12(16)11-3-1-2-4-14(11)17-13/h1-7,12,16H,8H2
InChIKeyCJIQWLISDOYFHC-UHFFFAOYSA-N
XLogP5.02
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.83
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-amine
CID 24837567
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
3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-carboxylic acid
CID 12957333
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 3055979
4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)morpholine
CID 14772338
(6S)-3-chloro-N,N-diethyl-5,6-dihydrobenzo[b][1]benzothiepin-6-amine
CID 826443
(6R)-3-chloro-6-ethoxy-5,6-dihydrobenzo[b][1]benzothiepine
CID 826341
2-[[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]acetate
CID 6947775
3-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)amino]propan-1-ol
CID 14772340
N-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-N',N'-dimethylethane-1,2-diamine
CID 92759401
(Z)-but-2-enedioic acid;N'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine
CID 20840805

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-thiol?
The IUPAC name of 3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-thiol (CID 14361272) is 3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-thiol.
What is the SMILES notation for 3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-thiol?
The canonical SMILES for 3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-thiol is SC1Cc2cc(Cl)ccc2Sc2ccccc21.
What is the InChIKey of 3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-thiol?
The InChIKey is CJIQWLISDOYFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClS2/c15-10-5-6-13-9(7-10)8-12(16)11-3-1-2-4-14(11)17-13/h1-7,12,16H,8H2.
What are the key properties of 3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-thiol?
3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-thiol has a molecular weight of 278.83 g/mol, XLogP of 5.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-thiol is sourced from PubChem (CID 14361272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).