(5R,7R)-5,7-dichloro-1,11-dimethyl-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide

C16H14Cl2O2S — CID 98162900

IUPAC(5R,7R)-5,7-dichloro-1,11-dimethyl-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide
SMILESCc1cccc2c1-c1c(C)cccc1[C@@H](Cl)S(=O)(=O)[C@@H]2Cl
InChIInChI=1S/C16H14Cl2O2S/c1-9-5-3-7-11-13(9)14-10(2)6-4-8-12(14)16(18)21(19,20)15(11)17/h3-8,15-16H,1-2H3/t15-,16-/m0/s1
InChIKeyFYGPJCRSZRURKX-HOTGVXAUSA-N
MW341.26 g/mol
LogP4.87
Rot. Bonds

About (5R,7R)-5,7-dichloro-1,11-dimethyl-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide

(5R,7R)-5,7-dichloro-1,11-dimethyl-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide (PubChem CID 98162900) has the molecular formula C16H14Cl2O2S and a molecular weight of 341.26 g/mol. Its IUPAC name is (5R,7R)-5,7-dichloro-1,11-dimethyl-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide.

Molecular Properties

Compound Name(5R,7R)-5,7-dichloro-1,11-dimethyl-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide
PubChem CID98162900
Molecular FormulaC16H14Cl2O2S
Molecular Weight341.26 g/mol
Exact Mass340.01
IUPAC Name(5R,7R)-5,7-dichloro-1,11-dimethyl-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide
SMILESCc1cccc2c1-c1c(C)cccc1[C@@H](Cl)S(=O)(=O)[C@@H]2Cl
InChIInChI=1S/C16H14Cl2O2S/c1-9-5-3-7-11-13(9)14-10(2)6-4-8-12(14)16(18)21(19,20)15(11)17/h3-8,15-16H,1-2H3/t15-,16-/m0/s1
InChIKeyFYGPJCRSZRURKX-HOTGVXAUSA-N
XLogP4.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.26
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5R,7R)-5,7-dichloro-1,11-dimethyl-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (5R,7R)-5,7-dichloro-1,11-dimethyl-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide?
The IUPAC name of (5R,7R)-5,7-dichloro-1,11-dimethyl-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide (CID 98162900) is (5R,7R)-5,7-dichloro-1,11-dimethyl-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide.
What is the SMILES notation for (5R,7R)-5,7-dichloro-1,11-dimethyl-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide?
The canonical SMILES for (5R,7R)-5,7-dichloro-1,11-dimethyl-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide is Cc1cccc2c1-c1c(C)cccc1[C@@H](Cl)S(=O)(=O)[C@@H]2Cl.
What is the InChIKey of (5R,7R)-5,7-dichloro-1,11-dimethyl-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide?
The InChIKey is FYGPJCRSZRURKX-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H14Cl2O2S/c1-9-5-3-7-11-13(9)14-10(2)6-4-8-12(14)16(18)21(19,20)15(11)17/h3-8,15-16H,1-2H3/t15-,16-/m0/s1.
What are the key properties of (5R,7R)-5,7-dichloro-1,11-dimethyl-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide?
(5R,7R)-5,7-dichloro-1,11-dimethyl-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide has a molecular weight of 341.26 g/mol, XLogP of 4.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-5,7-dichloro-1,11-dimethyl-5,7-dihydrobenzo[d][2]benzothiepine 6,6-dioxide is sourced from PubChem (CID 98162900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).