6H-benzo[b][1]benzothiepin-5-one;5-(bromomethyl)benzo[b][1]benzothiepine;5-methylbenzo[b][1]benzothiepine;tetrachloromethane

C45H33BrCl4OS3 — CID 158125007

IUPAC6H-benzo[b][1]benzothiepin-5-one;5-(bromomethyl)benzo[b][1]benzothiepine;5-methylbenzo[b][1]benzothiepine;tetrachloromethane
SMILESBrCC1=Cc2ccccc2Sc2ccccc21.CC1=Cc2ccccc2Sc2ccccc21.ClC(Cl)(Cl)Cl.O=C1Cc2ccccc2Sc2ccccc21
InChIInChI=1S/C15H11BrS.C15H12S.C14H10OS.CCl4/c16-10-12-9-11-5-1-3-7-14(11)17-15-8-4-2-6-13(12)15;1-11-10-12-6-2-4-8-14(12)16-15-9-5-3-7-13(11)15;15-12-9-10-5-1-3-7-13(10)16-14-8-4-2-6-11(12)14;2-1(3,4)5/h1-9H,10H2;2-10H,1H3;1-8H,9H2;
InChIKeyFSBGTPKPGHPUNO-UHFFFAOYSA-N
MW907.68 g/mol
LogP15.93
Rot. Bonds1

About 6H-benzo[b][1]benzothiepin-5-one;5-(bromomethyl)benzo[b][1]benzothiepine;5-methylbenzo[b][1]benzothiepine;tetrachloromethane

6H-benzo[b][1]benzothiepin-5-one;5-(bromomethyl)benzo[b][1]benzothiepine;5-methylbenzo[b][1]benzothiepine;tetrachloromethane (PubChem CID 158125007) has the molecular formula C45H33BrCl4OS3 and a molecular weight of 907.68 g/mol. Its IUPAC name is 6H-benzo[b][1]benzothiepin-5-one;5-(bromomethyl)benzo[b][1]benzothiepine;5-methylbenzo[b][1]benzothiepine;tetrachloromethane.

Molecular Properties

Compound Name6H-benzo[b][1]benzothiepin-5-one;5-(bromomethyl)benzo[b][1]benzothiepine;5-methylbenzo[b][1]benzothiepine;tetrachloromethane
PubChem CID158125007
Molecular FormulaC45H33BrCl4OS3
Molecular Weight907.68 g/mol
Exact Mass903.96
IUPAC Name6H-benzo[b][1]benzothiepin-5-one;5-(bromomethyl)benzo[b][1]benzothiepine;5-methylbenzo[b][1]benzothiepine;tetrachloromethane
SMILESBrCC1=Cc2ccccc2Sc2ccccc21.CC1=Cc2ccccc2Sc2ccccc21.ClC(Cl)(Cl)Cl.O=C1Cc2ccccc2Sc2ccccc21
InChIInChI=1S/C15H11BrS.C15H12S.C14H10OS.CCl4/c16-10-12-9-11-5-1-3-7-14(11)17-15-8-4-2-6-13(12)15;1-11-10-12-6-2-4-8-14(12)16-15-9-5-3-7-13(11)15;15-12-9-10-5-1-3-7-13(10)16-14-8-4-2-6-11(12)14;2-1(3,4)5/h1-9H,10H2;2-10H,1H3;1-8H,9H2;
InChIKeyFSBGTPKPGHPUNO-UHFFFAOYSA-N
XLogP15.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.68
LogP ≤ 515.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6H-benzo[b][1]benzothiepin-5-one;5-(bromomethyl)benzo[b][1]benzothiepine;5-methylbenzo[b][1]benzothiepine;tetrachloromethane with MolForge

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Related Compounds

benzo[b][1]benzothiocine-10,12-dione
CID 13450297
1-benzo[b][1]benzothiepin-5-yl-N,N-dimethylmethanamine;hydrochloride
CID 11779772
5-[(4-methylphenyl)methyl]benzo[b][1]benzothiepine
CID 177479753
3-benzo[b][1]benzothiepin-5-yl-N,N-dimethylpropan-1-amine
CID 1237806
2-fluoro-6H-benzo[b][1]benzothiepin-5-one
CID 12624148
5-oxo-6H-benzo[b][1]benzothiepine-2-carboxylic acid
CID 827051
2-methoxy-6H-benzo[b][1]benzothiepin-5-one
CID 13154001
2-(2-hydroxyethyl)-6H-benzo[b][1]benzothiepin-5-one
CID 56980168
ethane;tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one
CID 91187219
3-methyl-1H-naphthalen-2-one;molecular hydrogen
CID 145302214
tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaene-2,11-dione
CID 163817575
6-oxo-N-propan-2-yl-5H-benzo[b][1]benzothiepine-3-sulfonamide
CID 158225984

Frequently Asked Questions

What is the IUPAC name of 6H-benzo[b][1]benzothiepin-5-one;5-(bromomethyl)benzo[b][1]benzothiepine;5-methylbenzo[b][1]benzothiepine;tetrachloromethane?
The IUPAC name of 6H-benzo[b][1]benzothiepin-5-one;5-(bromomethyl)benzo[b][1]benzothiepine;5-methylbenzo[b][1]benzothiepine;tetrachloromethane (CID 158125007) is 6H-benzo[b][1]benzothiepin-5-one;5-(bromomethyl)benzo[b][1]benzothiepine;5-methylbenzo[b][1]benzothiepine;tetrachloromethane.
What is the SMILES notation for 6H-benzo[b][1]benzothiepin-5-one;5-(bromomethyl)benzo[b][1]benzothiepine;5-methylbenzo[b][1]benzothiepine;tetrachloromethane?
The canonical SMILES for 6H-benzo[b][1]benzothiepin-5-one;5-(bromomethyl)benzo[b][1]benzothiepine;5-methylbenzo[b][1]benzothiepine;tetrachloromethane is BrCC1=Cc2ccccc2Sc2ccccc21.CC1=Cc2ccccc2Sc2ccccc21.ClC(Cl)(Cl)Cl.O=C1Cc2ccccc2Sc2ccccc21.
What is the InChIKey of 6H-benzo[b][1]benzothiepin-5-one;5-(bromomethyl)benzo[b][1]benzothiepine;5-methylbenzo[b][1]benzothiepine;tetrachloromethane?
The InChIKey is FSBGTPKPGHPUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrS.C15H12S.C14H10OS.CCl4/c16-10-12-9-11-5-1-3-7-14(11)17-15-8-4-2-6-13(12)15;1-11-10-12-6-2-4-8-14(12)16-15-9-5-3-7-13(11)15;15-12-9-10-5-1-3-7-13(10)16-14-8-4-2-6-11(12)14;2-1(3,4)5/h1-9H,10H2;2-10H,1H3;1-8H,9H2;.
What are the key properties of 6H-benzo[b][1]benzothiepin-5-one;5-(bromomethyl)benzo[b][1]benzothiepine;5-methylbenzo[b][1]benzothiepine;tetrachloromethane?
6H-benzo[b][1]benzothiepin-5-one;5-(bromomethyl)benzo[b][1]benzothiepine;5-methylbenzo[b][1]benzothiepine;tetrachloromethane has a molecular weight of 907.68 g/mol, XLogP of 15.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6H-benzo[b][1]benzothiepin-5-one;5-(bromomethyl)benzo[b][1]benzothiepine;5-methylbenzo[b][1]benzothiepine;tetrachloromethane is sourced from PubChem (CID 158125007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).