1-methyl-4-[(5S)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine

C20H24N2S2 — CID 7059581

IUPAC1-methyl-4-[(5S)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
SMILESCSc1ccc2c(c1)[C@@H](N1CCN(C)CC1)Cc1ccccc1S2
InChIInChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3/t18-/m0/s1
InChIKeyRLJFTICUTYVZDG-SFHVURJKSA-N
MW356.56 g/mol
LogP4.40
Rot. Bonds2

About 1-methyl-4-[(5S)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine

1-methyl-4-[(5S)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine (PubChem CID 7059581) has the molecular formula C20H24N2S2 and a molecular weight of 356.56 g/mol. Its IUPAC name is 1-methyl-4-[(5S)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[(5S)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
PubChem CID7059581
Molecular FormulaC20H24N2S2
Molecular Weight356.56 g/mol
Exact Mass356.14
IUPAC Name1-methyl-4-[(5S)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
SMILESCSc1ccc2c(c1)[C@@H](N1CCN(C)CC1)Cc1ccccc1S2
InChIInChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3/t18-/m0/s1
InChIKeyRLJFTICUTYVZDG-SFHVURJKSA-N
XLogP4.40
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.56
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(5S)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine?
The IUPAC name of 1-methyl-4-[(5S)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine (CID 7059581) is 1-methyl-4-[(5S)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine.
What is the SMILES notation for 1-methyl-4-[(5S)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine?
The canonical SMILES for 1-methyl-4-[(5S)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine is CSc1ccc2c(c1)[C@@H](N1CCN(C)CC1)Cc1ccccc1S2.
What is the InChIKey of 1-methyl-4-[(5S)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine?
The InChIKey is RLJFTICUTYVZDG-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24N2S2/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-8-7-16(23-2)14-17(18)20/h3-8,14,18H,9-13H2,1-2H3/t18-/m0/s1.
What are the key properties of 1-methyl-4-[(5S)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine?
1-methyl-4-[(5S)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine has a molecular weight of 356.56 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(5S)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine is sourced from PubChem (CID 7059581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).