methanesulfonic acid;2-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol

C23H34N2O7S4 — CID 3045671

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

methanesulfonic acid;2-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol (PubChem CID 3045671) has the molecular formula C23H34N2O7S4 and a molecular weight of 578.80 g/mol. Its IUPAC name is methanesulfonic acid;2-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol.

Molecular Properties

• Compound Name: methanesulfonic acid;2-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
• PubChem CID: 3045671
• Molecular Formula: C23H34N2O7S4
• Molecular Weight: 578.80 g/mol
• Exact Mass: 578.12
• IUPAC Name: methanesulfonic acid;2-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
• SMILES: CS(=O)(=O)O.CS(=O)(=O)O.CSc1ccc2c(c1)C(N1CCN(CCO)CC1)Cc1ccccc1S2
• InChI: InChI=1S/C21H26N2OS2.2CH4O3S/c1-25-17-6-7-21-18(15-17)19(14-16-4-2-3-5-20(16)26-21)23-10-8-22(9-11-23)12-13-24;2*1-5(2,3)4/h2-7,15,19,24H,8-14H2,1H3;2*1H3,(H,2,3,4)
• InChIKey: YHZCSWXBWMVSEA-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 135.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.80
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;2-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?

The IUPAC name of methanesulfonic acid;2-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol (CID 3045671) is methanesulfonic acid;2-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol.

What is the SMILES notation for methanesulfonic acid;2-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?

The canonical SMILES for methanesulfonic acid;2-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol is CS(=O)(=O)O.CS(=O)(=O)O.CSc1ccc2c(c1)C(N1CCN(CCO)CC1)Cc1ccccc1S2.

What is the InChIKey of methanesulfonic acid;2-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?

The InChIKey is YHZCSWXBWMVSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS2.2CH4O3S/c1-25-17-6-7-21-18(15-17)19(14-16-4-2-3-5-20(16)26-21)23-10-8-22(9-11-23)12-13-24;2*1-5(2,3)4/h2-7,15,19,24H,8-14H2,1H3;2*1H3,(H,2,3,4).

What are the key properties of methanesulfonic acid;2-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?

methanesulfonic acid;2-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol has a molecular weight of 578.80 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methanesulfonic acid;2-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol is sourced from PubChem (CID 3045671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).