3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]propan-1-ol;dihydrochloride

C22H30Cl2N2O2S2 — CID 3038761

IUPAC3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]propan-1-ol;dihydrochloride
SMILESCSc1ccc2c(c1)C(N1CC[N+]([O-])(CCCO)CC1)Cc1ccccc1S2.Cl.Cl
InChIInChI=1S/C22H28N2O2S2.2ClH/c1-27-18-7-8-22-19(16-18)20(15-17-5-2-3-6-21(17)28-22)23-9-12-24(26,13-10-23)11-4-14-25;;/h2-3,5-8,16,20,25H,4,9-15H2,1H3;2*1H
InChIKeyLSSCSVUHGCDGSZ-UHFFFAOYSA-N
MW489.53 g/mol
LogP5.01
Rot. Bonds5

About 3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]propan-1-ol;dihydrochloride

3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]propan-1-ol;dihydrochloride (PubChem CID 3038761) has the molecular formula C22H30Cl2N2O2S2 and a molecular weight of 489.53 g/mol. Its IUPAC name is 3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]propan-1-ol;dihydrochloride.

Molecular Properties

Compound Name3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]propan-1-ol;dihydrochloride
PubChem CID3038761
Molecular FormulaC22H30Cl2N2O2S2
Molecular Weight489.53 g/mol
Exact Mass488.11
IUPAC Name3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]propan-1-ol;dihydrochloride
SMILESCSc1ccc2c(c1)C(N1CC[N+]([O-])(CCCO)CC1)Cc1ccccc1S2.Cl.Cl
InChIInChI=1S/C22H28N2O2S2.2ClH/c1-27-18-7-8-22-19(16-18)20(15-17-5-2-3-6-21(17)28-22)23-9-12-24(26,13-10-23)11-4-14-25;;/h2-3,5-8,16,20,25H,4,9-15H2,1H3;2*1H
InChIKeyLSSCSVUHGCDGSZ-UHFFFAOYSA-N
XLogP5.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Methiothepin
CID 4106
Methiothepin Mesylate
CID 3039995
1-methyl-4-[(5~{S})-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 7059581
(-)-Metitepine
CID 969502
1-Methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 3044582
2-[4-[3-(Methylthio)benzyl]-1-(2-phenylethyl)piperazin-2-yl]ethanol
CID 16188576
Piperazine, 1-(10,11-dihydro-8-(methylsulfonyl)dibenzo(b,f)thiepin-10-yl)-4-methyl-
CID 89207
1-Piperazinepropanol, 4-(10,11-dihydro-8-(methylsulfinyl)dibenzo(b,f)thiepin-10-yl)-, S-oxide
CID 3038758
2-{1-Benzyl-4-[3-(methylthio)benzyl]piperazin-2-yl}ethanol
CID 16191964
Dibenzo(b,f)thiepin-2-sulfonamide, 10,11-dihydro-N,N-dimethyl-11-(4-(3-hydroxypropyl)-1-piperazinyl)-, methanesulfonate, hydrate (2:4:1)
CID 40098
Dibenzo(b,f)thiepin-2-sulfonamide, 10,11-dihydro-7-fluoro-11-(4-(2-hydroxyethyl)-1-piperazinyl)-N,N-dimethyl-, hydrochloride, hydrate (1:2:1)
CID 55318
1-Piperazinepropanol, 4-(10,11-dihydro-8-(methylthio)dibenzo(b,f)thiepin-10-yl)-, methanesulfonate (1:1)
CID 147576

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]propan-1-ol;dihydrochloride?
The IUPAC name of 3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]propan-1-ol;dihydrochloride (CID 3038761) is 3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]propan-1-ol;dihydrochloride.
What is the SMILES notation for 3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]propan-1-ol;dihydrochloride?
The canonical SMILES for 3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]propan-1-ol;dihydrochloride is CSc1ccc2c(c1)C(N1CC[N+]([O-])(CCCO)CC1)Cc1ccccc1S2.Cl.Cl.
What is the InChIKey of 3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]propan-1-ol;dihydrochloride?
The InChIKey is LSSCSVUHGCDGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S2.2ClH/c1-27-18-7-8-22-19(16-18)20(15-17-5-2-3-6-21(17)28-22)23-9-12-24(26,13-10-23)11-4-14-25;;/h2-3,5-8,16,20,25H,4,9-15H2,1H3;2*1H.
What are the key properties of 3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]propan-1-ol;dihydrochloride?
3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]propan-1-ol;dihydrochloride has a molecular weight of 489.53 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]propan-1-ol;dihydrochloride is sourced from PubChem (CID 3038761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).