2-[[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]acetate

C16H12ClO2S2- — CID 6947775

IUPAC2-[[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]acetate
SMILESO=C([O-])CS[C@H]1Cc2cc(Cl)ccc2Sc2ccccc21
InChIInChI=1S/C16H13ClO2S2/c17-11-5-6-13-10(7-11)8-15(20-9-16(18)19)12-3-1-2-4-14(12)21-13/h1-7,15H,8-9H2,(H,18,19)/p-1/t15-/m0/s1
InChIKeyKJHPPRXFYCSKDF-HNNXBMFYSA-M
MW335.86 g/mol
LogP3.57
Rot. Bonds3

About 2-[[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]acetate

2-[[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]acetate (PubChem CID 6947775) has the molecular formula C16H12ClO2S2- and a molecular weight of 335.86 g/mol. Its IUPAC name is 2-[[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]acetate.

Molecular Properties

Compound Name2-[[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]acetate
PubChem CID6947775
Molecular FormulaC16H12ClO2S2-
Molecular Weight335.86 g/mol
Exact Mass335.00
IUPAC Name2-[[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]acetate
SMILESO=C([O-])CS[C@H]1Cc2cc(Cl)ccc2Sc2ccccc21
InChIInChI=1S/C16H13ClO2S2/c17-11-5-6-13-10(7-11)8-15(20-9-16(18)19)12-3-1-2-4-14(12)21-13/h1-7,15H,8-9H2,(H,18,19)/p-1/t15-/m0/s1
InChIKeyKJHPPRXFYCSKDF-HNNXBMFYSA-M
XLogP3.57
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]acetate with MolForge

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Related Compounds

3-[4-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)sulfanyl]ethyl]piperazin-1-yl]propan-1-ol
CID 14361286
1-[2-[[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 70294185
3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-carboxylic acid
CID 12957333
3-chloro-5,6-dihydrobenzo[b][1]benzothiepine-6-thiol
CID 14361272
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]benzothiepin-6-amine
CID 24837567
(Z)-but-2-enedioic acid;N'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)ethane-1,2-diamine
CID 20840805
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]acetate?
The IUPAC name of 2-[[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]acetate (CID 6947775) is 2-[[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]acetate.
What is the SMILES notation for 2-[[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]acetate?
The canonical SMILES for 2-[[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]acetate is O=C([O-])CS[C@H]1Cc2cc(Cl)ccc2Sc2ccccc21.
What is the InChIKey of 2-[[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]acetate?
The InChIKey is KJHPPRXFYCSKDF-HNNXBMFYSA-M. The full InChI is InChI=1S/C16H13ClO2S2/c17-11-5-6-13-10(7-11)8-15(20-9-16(18)19)12-3-1-2-4-14(12)21-13/h1-7,15H,8-9H2,(H,18,19)/p-1/t15-/m0/s1.
What are the key properties of 2-[[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]acetate?
2-[[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]acetate has a molecular weight of 335.86 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]sulfanyl]acetate is sourced from PubChem (CID 6947775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).