2-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol;dihydrochloride

C21H28Cl2N2O2S2 — CID 3045673

IUPAC2-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol;dihydrochloride
SMILESCS(=O)c1ccc2c(c1)C(N1CCN(CCO)CC1)Cc1ccccc1S2.Cl.Cl
InChIInChI=1S/C21H26N2O2S2.2ClH/c1-27(25)17-6-7-21-18(15-17)19(14-16-4-2-3-5-20(16)26-21)23-10-8-22(9-11-23)12-13-24;;/h2-7,15,19,24H,8-14H2,1H3;2*1H
InChIKeyDZJUVMQGJGJQJW-UHFFFAOYSA-N
MW475.51 g/mol
LogP3.63
Rot. Bonds4

About 2-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol;dihydrochloride

2-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol;dihydrochloride (PubChem CID 3045673) has the molecular formula C21H28Cl2N2O2S2 and a molecular weight of 475.51 g/mol. Its IUPAC name is 2-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol;dihydrochloride.

Molecular Properties

Compound Name2-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol;dihydrochloride
PubChem CID3045673
Molecular FormulaC21H28Cl2N2O2S2
Molecular Weight475.51 g/mol
Exact Mass474.10
IUPAC Name2-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol;dihydrochloride
SMILESCS(=O)c1ccc2c(c1)C(N1CCN(CCO)CC1)Cc1ccccc1S2.Cl.Cl
InChIInChI=1S/C21H26N2O2S2.2ClH/c1-27(25)17-6-7-21-18(15-17)19(14-16-4-2-3-5-20(16)26-21)23-10-8-22(9-11-23)12-13-24;;/h2-7,15,19,24H,8-14H2,1H3;2*1H
InChIKeyDZJUVMQGJGJQJW-UHFFFAOYSA-N
XLogP3.63
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol;dihydrochloride with MolForge

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Related Compounds

CID 4106
CID 4106
CID 3039995
CID 3039995
CID 7059581
CID 7059581
CID 969502
CID 969502
CID 3044582
CID 3044582
CID 44312152
CID 44312152
CID 89207
CID 89207
CID 3038758
CID 3038758
CID 40098
CID 40098
CID 55318
CID 55318
CID 147576
CID 147576
CID 204400
CID 204400

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol;dihydrochloride?
The IUPAC name of 2-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol;dihydrochloride (CID 3045673) is 2-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol;dihydrochloride.
What is the SMILES notation for 2-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol;dihydrochloride?
The canonical SMILES for 2-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol;dihydrochloride is CS(=O)c1ccc2c(c1)C(N1CCN(CCO)CC1)Cc1ccccc1S2.Cl.Cl.
What is the InChIKey of 2-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol;dihydrochloride?
The InChIKey is DZJUVMQGJGJQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S2.2ClH/c1-27(25)17-6-7-21-18(15-17)19(14-16-4-2-3-5-20(16)26-21)23-10-8-22(9-11-23)12-13-24;;/h2-7,15,19,24H,8-14H2,1H3;2*1H.
What are the key properties of 2-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol;dihydrochloride?
2-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol;dihydrochloride has a molecular weight of 475.51 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol;dihydrochloride is sourced from PubChem (CID 3045673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).