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

C24H34N2O4S3 — CID 3070451

IUPACmethanesulfonic acid;1-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]butan-2-ol
SMILESCCC(O)CN1CCN(C2Cc3ccccc3Sc3ccc(SC)cc32)CC1.CS(=O)(=O)O
InChIInChI=1S/C23H30N2OS2.CH4O3S/c1-3-18(26)16-24-10-12-25(13-11-24)21-14-17-6-4-5-7-22(17)28-23-9-8-19(27-2)15-20(21)23;1-5(2,3)4/h4-9,15,18,21,26H,3,10-14,16H2,1-2H3;1H3,(H,2,3,4)
InChIKeyPFCCCRDDVVAFHF-UHFFFAOYSA-N
MW510.75 g/mol
LogP4.05
Rot. Bonds5

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

methanesulfonic acid;1-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]butan-2-ol (PubChem CID 3070451) has the molecular formula C24H34N2O4S3 and a molecular weight of 510.75 g/mol. Its IUPAC name is methanesulfonic acid;1-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]butan-2-ol.

Molecular Properties

Compound Namemethanesulfonic acid;1-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]butan-2-ol
PubChem CID3070451
Molecular FormulaC24H34N2O4S3
Molecular Weight510.75 g/mol
Exact Mass510.17
IUPAC Namemethanesulfonic acid;1-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]butan-2-ol
SMILESCCC(O)CN1CCN(C2Cc3ccccc3Sc3ccc(SC)cc32)CC1.CS(=O)(=O)O
InChIInChI=1S/C23H30N2OS2.CH4O3S/c1-3-18(26)16-24-10-12-25(13-11-24)21-14-17-6-4-5-7-22(17)28-23-9-8-19(27-2)15-20(21)23;1-5(2,3)4/h4-9,15,18,21,26H,3,10-14,16H2,1-2H3;1H3,(H,2,3,4)
InChIKeyPFCCCRDDVVAFHF-UHFFFAOYSA-N
XLogP4.05
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.75
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;1-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]butan-2-ol?
The IUPAC name of methanesulfonic acid;1-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]butan-2-ol (CID 3070451) is methanesulfonic acid;1-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]butan-2-ol.
What is the SMILES notation for methanesulfonic acid;1-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]butan-2-ol?
The canonical SMILES for methanesulfonic acid;1-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]butan-2-ol is CCC(O)CN1CCN(C2Cc3ccccc3Sc3ccc(SC)cc32)CC1.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;1-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]butan-2-ol?
The InChIKey is PFCCCRDDVVAFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2OS2.CH4O3S/c1-3-18(26)16-24-10-12-25(13-11-24)21-14-17-6-4-5-7-22(17)28-23-9-8-19(27-2)15-20(21)23;1-5(2,3)4/h4-9,15,18,21,26H,3,10-14,16H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;1-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]butan-2-ol?
methanesulfonic acid;1-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]butan-2-ol has a molecular weight of 510.75 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;1-[4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]butan-2-ol is sourced from PubChem (CID 3070451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).