3-(cyclohexen-1-ylmethyl)-1,2,5-benzothiadiazepine

C15H16N2S — CID 70030052

IUPAC3-(cyclohexen-1-ylmethyl)-1,2,5-benzothiadiazepine
SMILESC1=Nc2ccccc2SN=C1CC1=CCCCC1
InChIInChI=1S/C15H16N2S/c1-2-6-12(7-3-1)10-13-11-16-14-8-4-5-9-15(14)18-17-13/h4-6,8-9,11H,1-3,7,10H2
InChIKeyKMVJUOUXKLWHRR-UHFFFAOYSA-N
MW256.37 g/mol
LogP4.74
Rot. Bonds2

About 3-(cyclohexen-1-ylmethyl)-1,2,5-benzothiadiazepine

3-(cyclohexen-1-ylmethyl)-1,2,5-benzothiadiazepine (PubChem CID 70030052) has the molecular formula C15H16N2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-(cyclohexen-1-ylmethyl)-1,2,5-benzothiadiazepine.

Molecular Properties

Compound Name3-(cyclohexen-1-ylmethyl)-1,2,5-benzothiadiazepine
PubChem CID70030052
Molecular FormulaC15H16N2S
Molecular Weight256.37 g/mol
Exact Mass256.10
IUPAC Name3-(cyclohexen-1-ylmethyl)-1,2,5-benzothiadiazepine
SMILESC1=Nc2ccccc2SN=C1CC1=CCCCC1
InChIInChI=1S/C15H16N2S/c1-2-6-12(7-3-1)10-13-11-16-14-8-4-5-9-15(14)18-17-13/h4-6,8-9,11H,1-3,7,10H2
InChIKeyKMVJUOUXKLWHRR-UHFFFAOYSA-N
XLogP4.74
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexen-1-ylmethyl)-1,2,5-benzothiadiazepine?
The IUPAC name of 3-(cyclohexen-1-ylmethyl)-1,2,5-benzothiadiazepine (CID 70030052) is 3-(cyclohexen-1-ylmethyl)-1,2,5-benzothiadiazepine.
What is the SMILES notation for 3-(cyclohexen-1-ylmethyl)-1,2,5-benzothiadiazepine?
The canonical SMILES for 3-(cyclohexen-1-ylmethyl)-1,2,5-benzothiadiazepine is C1=Nc2ccccc2SN=C1CC1=CCCCC1.
What is the InChIKey of 3-(cyclohexen-1-ylmethyl)-1,2,5-benzothiadiazepine?
The InChIKey is KMVJUOUXKLWHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2S/c1-2-6-12(7-3-1)10-13-11-16-14-8-4-5-9-15(14)18-17-13/h4-6,8-9,11H,1-3,7,10H2.
What are the key properties of 3-(cyclohexen-1-ylmethyl)-1,2,5-benzothiadiazepine?
3-(cyclohexen-1-ylmethyl)-1,2,5-benzothiadiazepine has a molecular weight of 256.37 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexen-1-ylmethyl)-1,2,5-benzothiadiazepine is sourced from PubChem (CID 70030052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).