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

C22H30Cl2N2O2S2 — CID 3038751

IUPAC3-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;dihydrochloride
SMILESCS(=O)c1ccc2c(c1)C(N1CCN(CCCO)CC1)Cc1ccccc1S2.Cl.Cl
InChIInChI=1S/C22H28N2O2S2.2ClH/c1-28(26)18-7-8-22-19(16-18)20(15-17-5-2-3-6-21(17)27-22)24-12-10-23(11-13-24)9-4-14-25;;/h2-3,5-8,16,20,25H,4,9-15H2,1H3;2*1H
InChIKeyGCDZQNYSQYOPJX-UHFFFAOYSA-N
MW489.53 g/mol
LogP4.02
Rot. Bonds5

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

3-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;dihydrochloride (PubChem CID 3038751) has the molecular formula C22H30Cl2N2O2S2 and a molecular weight of 489.53 g/mol. Its IUPAC name is 3-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;dihydrochloride.

Molecular Properties

Compound Name3-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;dihydrochloride
PubChem CID3038751
Molecular FormulaC22H30Cl2N2O2S2
Molecular Weight489.53 g/mol
Exact Mass488.11
IUPAC Name3-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;dihydrochloride
SMILESCS(=O)c1ccc2c(c1)C(N1CCN(CCCO)CC1)Cc1ccccc1S2.Cl.Cl
InChIInChI=1S/C22H28N2O2S2.2ClH/c1-28(26)18-7-8-22-19(16-18)20(15-17-5-2-3-6-21(17)27-22)24-12-10-23(11-13-24)9-4-14-25;;/h2-3,5-8,16,20,25H,4,9-15H2,1H3;2*1H
InChIKeyGCDZQNYSQYOPJX-UHFFFAOYSA-N
XLogP4.02
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;dihydrochloride?
The IUPAC name of 3-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;dihydrochloride (CID 3038751) is 3-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;dihydrochloride.
What is the SMILES notation for 3-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;dihydrochloride?
The canonical SMILES for 3-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;dihydrochloride is CS(=O)c1ccc2c(c1)C(N1CCN(CCCO)CC1)Cc1ccccc1S2.Cl.Cl.
What is the InChIKey of 3-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;dihydrochloride?
The InChIKey is GCDZQNYSQYOPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S2.2ClH/c1-28(26)18-7-8-22-19(16-18)20(15-17-5-2-3-6-21(17)27-22)24-12-10-23(11-13-24)9-4-14-25;;/h2-3,5-8,16,20,25H,4,9-15H2,1H3;2*1H.
What are the key properties of 3-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;dihydrochloride?
3-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;dihydrochloride has a molecular weight of 489.53 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol;dihydrochloride is sourced from PubChem (CID 3038751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).