1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine

C18H19ClN2S — CID 3055979

IUPAC1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
SMILESClc1ccc2c(c1)CC(N1CCNCC1)c1ccccc1S2
InChIInChI=1S/C18H19ClN2S/c19-14-5-6-17-13(11-14)12-16(21-9-7-20-8-10-21)15-3-1-2-4-18(15)22-17/h1-6,11,16,20H,7-10,12H2
InChIKeyZYUDAIAKGACNCP-UHFFFAOYSA-N
MW330.88 g/mol
LogP3.99
Rot. Bonds1

About 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine

1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine (PubChem CID 3055979) has the molecular formula C18H19ClN2S and a molecular weight of 330.88 g/mol. Its IUPAC name is 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine.

Molecular Properties

Compound Name1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
PubChem CID3055979
Molecular FormulaC18H19ClN2S
Molecular Weight330.88 g/mol
Exact Mass330.10
IUPAC Name1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
SMILESClc1ccc2c(c1)CC(N1CCNCC1)c1ccccc1S2
InChIInChI=1S/C18H19ClN2S/c19-14-5-6-17-13(11-14)12-16(21-9-7-20-8-10-21)15-3-1-2-4-18(15)22-17/h1-6,11,16,20H,7-10,12H2
InChIKeyZYUDAIAKGACNCP-UHFFFAOYSA-N
XLogP3.99
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine?
The IUPAC name of 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine (CID 3055979) is 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine.
What is the SMILES notation for 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine?
The canonical SMILES for 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine is Clc1ccc2c(c1)CC(N1CCNCC1)c1ccccc1S2.
What is the InChIKey of 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine?
The InChIKey is ZYUDAIAKGACNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2S/c19-14-5-6-17-13(11-14)12-16(21-9-7-20-8-10-21)15-3-1-2-4-18(15)22-17/h1-6,11,16,20H,7-10,12H2.
What are the key properties of 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine?
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine has a molecular weight of 330.88 g/mol, XLogP of 3.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine is sourced from PubChem (CID 3055979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).