1-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxypropan-2-one

C17H13ClO2S — CID 11674104

IUPAC1-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxypropan-2-one
SMILESCC(=O)COC1=Cc2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C17H13ClO2S/c1-11(19)10-20-15-8-12-4-2-3-5-16(12)21-17-7-6-13(18)9-14(15)17/h2-9H,10H2,1H3
InChIKeyHYOISMJHPQOHTE-UHFFFAOYSA-N
MW316.81 g/mol
LogP4.91
Rot. Bonds3

About 1-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxypropan-2-one

1-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxypropan-2-one (PubChem CID 11674104) has the molecular formula C17H13ClO2S and a molecular weight of 316.81 g/mol. Its IUPAC name is 1-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxypropan-2-one.

Molecular Properties

Compound Name1-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxypropan-2-one
PubChem CID11674104
Molecular FormulaC17H13ClO2S
Molecular Weight316.81 g/mol
Exact Mass316.03
IUPAC Name1-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxypropan-2-one
SMILESCC(=O)COC1=Cc2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C17H13ClO2S/c1-11(19)10-20-15-8-12-4-2-3-5-16(12)21-17-7-6-13(18)9-14(15)17/h2-9H,10H2,1H3
InChIKeyHYOISMJHPQOHTE-UHFFFAOYSA-N
XLogP4.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[2-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxyethyl]-N-methylpropan-1-amine
CID 59065607
5-[2-(dimethylamino)ethoxy]benzo[b][1]benzothiepin-3-ol
CID 59065639
5-chloro-2-(2-oxopropoxy)benzoic acid
CID 9118654
bis(3-chlorobenzo[b][1]benzothiepin-6-yl) phosphate
CID 172675984
2-(3-fluorobenzo[b][1]benzothiepin-5-yl)oxy-N,N-dimethylethanamine
CID 67474842
2-[4-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperazin-1-yl]ethyl acetate
CID 21424975
but-2-enedioic acid;3-(3-chlorobenzo[b][1]benzothiepin-5-yl)-N,N-dimethylprop-2-yn-1-amine
CID 70638618
(benzo[b][1]benzothiepin-5-ylmethylideneamino) acetate
CID 54471954
1-(2-benzyl-4-chlorophenoxy)propan-2-one
CID 60626538
1-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperidine
CID 21424942
2-[4-[3-(3-chlorobenzo[b][1]benzothiepin-5-yl)prop-2-ynyl]piperazin-1-yl]ethanol
CID 21424935
2-[3-[[3-(bromomethyl)phenyl]methoxy]benzo[b][1]benzothiepin-5-yl]oxy-N,N-dimethylethanamine
CID 59065578

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxypropan-2-one?
The IUPAC name of 1-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxypropan-2-one (CID 11674104) is 1-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxypropan-2-one.
What is the SMILES notation for 1-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxypropan-2-one?
The canonical SMILES for 1-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxypropan-2-one is CC(=O)COC1=Cc2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 1-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxypropan-2-one?
The InChIKey is HYOISMJHPQOHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClO2S/c1-11(19)10-20-15-8-12-4-2-3-5-16(12)21-17-7-6-13(18)9-14(15)17/h2-9H,10H2,1H3.
What are the key properties of 1-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxypropan-2-one?
1-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxypropan-2-one has a molecular weight of 316.81 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorobenzo[b][1]benzothiepin-5-yl)oxypropan-2-one is sourced from PubChem (CID 11674104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).