11-chloro-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepine;ethane

C17H20ClNS — CID 142431714

IUPAC11-chloro-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepine;ethane
SMILESCC.Cc1ccc2c(c1)SN(C)c1ccccc1C2Cl
InChIInChI=1S/C15H14ClNS.C2H6/c1-10-7-8-12-14(9-10)18-17(2)13-6-4-3-5-11(13)15(12)16;1-2/h3-9,15H,1-2H3;1-2H3
InChIKeyFOKDCIZCVXZLKT-UHFFFAOYSA-N
MW305.87 g/mol
LogP5.81
Rot. Bonds

About 11-chloro-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepine;ethane

11-chloro-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepine;ethane (PubChem CID 142431714) has the molecular formula C17H20ClNS and a molecular weight of 305.87 g/mol. Its IUPAC name is 11-chloro-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepine;ethane.

Molecular Properties

Compound Name11-chloro-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepine;ethane
PubChem CID142431714
Molecular FormulaC17H20ClNS
Molecular Weight305.87 g/mol
Exact Mass305.10
IUPAC Name11-chloro-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepine;ethane
SMILESCC.Cc1ccc2c(c1)SN(C)c1ccccc1C2Cl
InChIInChI=1S/C15H14ClNS.C2H6/c1-10-7-8-12-14(9-10)18-17(2)13-6-4-3-5-11(13)15(12)16;1-2/h3-9,15H,1-2H3;1-2H3
InChIKeyFOKDCIZCVXZLKT-UHFFFAOYSA-N
XLogP5.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.87
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 11-chloro-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepine;ethane?
The IUPAC name of 11-chloro-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepine;ethane (CID 142431714) is 11-chloro-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepine;ethane.
What is the SMILES notation for 11-chloro-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepine;ethane?
The canonical SMILES for 11-chloro-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepine;ethane is CC.Cc1ccc2c(c1)SN(C)c1ccccc1C2Cl.
What is the InChIKey of 11-chloro-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepine;ethane?
The InChIKey is FOKDCIZCVXZLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNS.C2H6/c1-10-7-8-12-14(9-10)18-17(2)13-6-4-3-5-11(13)15(12)16;1-2/h3-9,15H,1-2H3;1-2H3.
What are the key properties of 11-chloro-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepine;ethane?
11-chloro-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepine;ethane has a molecular weight of 305.87 g/mol, XLogP of 5.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-3,6-dimethyl-11H-benzo[c][2,1]benzothiazepine;ethane is sourced from PubChem (CID 142431714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).