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

C21H28Cl2N2O3S2 — CID 3045687

IUPAC2-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;dihydrochloride
SMILESCS(=O)c1ccc2c(c1)C(N1CC[N+]([O-])(CCO)CC1)Cc1ccccc1S2.Cl.Cl
InChIInChI=1S/C21H26N2O3S2.2ClH/c1-28(26)17-6-7-21-18(15-17)19(14-16-4-2-3-5-20(16)27-21)22-8-10-23(25,11-9-22)12-13-24;;/h2-7,15,19,24H,8-14H2,1H3;2*1H
InChIKeyYKJAOYDGKJIKPD-UHFFFAOYSA-N
MW491.51 g/mol
LogP3.64
Rot. Bonds4

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

2-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;dihydrochloride (PubChem CID 3045687) has the molecular formula C21H28Cl2N2O3S2 and a molecular weight of 491.51 g/mol. Its IUPAC name is 2-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;dihydrochloride.

Molecular Properties

Compound Name2-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;dihydrochloride
PubChem CID3045687
Molecular FormulaC21H28Cl2N2O3S2
Molecular Weight491.51 g/mol
Exact Mass490.09
IUPAC Name2-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;dihydrochloride
SMILESCS(=O)c1ccc2c(c1)C(N1CC[N+]([O-])(CCO)CC1)Cc1ccccc1S2.Cl.Cl
InChIInChI=1S/C21H26N2O3S2.2ClH/c1-28(26)17-6-7-21-18(15-17)19(14-16-4-2-3-5-20(16)27-21)22-8-10-23(25,11-9-22)12-13-24;;/h2-7,15,19,24H,8-14H2,1H3;2*1H
InChIKeyYKJAOYDGKJIKPD-UHFFFAOYSA-N
XLogP3.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;dihydrochloride?
The IUPAC name of 2-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;dihydrochloride (CID 3045687) is 2-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;dihydrochloride.
What is the SMILES notation for 2-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;dihydrochloride?
The canonical SMILES for 2-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;dihydrochloride is CS(=O)c1ccc2c(c1)C(N1CC[N+]([O-])(CCO)CC1)Cc1ccccc1S2.Cl.Cl.
What is the InChIKey of 2-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;dihydrochloride?
The InChIKey is YKJAOYDGKJIKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S2.2ClH/c1-28(26)17-6-7-21-18(15-17)19(14-16-4-2-3-5-20(16)27-21)22-8-10-23(25,11-9-22)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)-1-oxidopiperazin-1-ium-1-yl]ethanol;dihydrochloride?
2-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol;dihydrochloride has a molecular weight of 491.51 g/mol, XLogP of 3.64, 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)-1-oxidopiperazin-1-ium-1-yl]ethanol;dihydrochloride is sourced from PubChem (CID 3045687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).