(2,4-dichloro-2,3-dihydro-1-benzothiepin-5-yl) acetate

C12H10Cl2O2S — CID 121015836

IUPAC(2,4-dichloro-2,3-dihydro-1-benzothiepin-5-yl) acetate
SMILESCC(=O)OC1=C(Cl)CC(Cl)Sc2ccccc21
InChIInChI=1S/C12H10Cl2O2S/c1-7(15)16-12-8-4-2-3-5-10(8)17-11(14)6-9(12)13/h2-5,11H,6H2,1H3
InChIKeyGHKQKUMWZGUWKR-UHFFFAOYSA-N
MW289.18 g/mol
LogP4.22
Rot. Bonds1

About (2,4-dichloro-2,3-dihydro-1-benzothiepin-5-yl) acetate

(2,4-dichloro-2,3-dihydro-1-benzothiepin-5-yl) acetate (PubChem CID 121015836) has the molecular formula C12H10Cl2O2S and a molecular weight of 289.18 g/mol. Its IUPAC name is (2,4-dichloro-2,3-dihydro-1-benzothiepin-5-yl) acetate.

Molecular Properties

Compound Name(2,4-dichloro-2,3-dihydro-1-benzothiepin-5-yl) acetate
PubChem CID121015836
Molecular FormulaC12H10Cl2O2S
Molecular Weight289.18 g/mol
Exact Mass287.98
IUPAC Name(2,4-dichloro-2,3-dihydro-1-benzothiepin-5-yl) acetate
SMILESCC(=O)OC1=C(Cl)CC(Cl)Sc2ccccc21
InChIInChI=1S/C12H10Cl2O2S/c1-7(15)16-12-8-4-2-3-5-10(8)17-11(14)6-9(12)13/h2-5,11H,6H2,1H3
InChIKeyGHKQKUMWZGUWKR-UHFFFAOYSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.18
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-oxo-2,3-dihydrothiochromene-2-carboxylate
CID 131582271
biphenylene;propan-2-one
CID 174440223
(2-chloro-3-phenylphenyl) acetate
CID 54501671
(2-methyl-1-oxo-2,3-dihydroinden-4-yl) acetate
CID 22173228
2-ethyl-2,3-dihydrothiochromen-4-one
CID 10104048
[2-(4-aminophenyl)phenyl] acetate
CID 68788383
(2-phenylphenyl) (2R)-2,3-dihydro-1-benzothiophene-2-carboxylate
CID 97082979
[2-[2-acetyloxy-6-(trifluoromethyl)phenyl]phenyl] acetate
CID 135057575
3-acetyl-2-methyl-2,3-dihydrothiochromen-4-one
CID 12677775
[2-(2-iodophenyl)phenyl] acetate
CID 134890357
(2R)-2-(4-methoxyphenyl)-2,3-dihydrothiochromen-4-one
CID 102315074
(4-oxo-2,3-dihydrothiochromen-2-yl)methyl 2,2-dimethylbutanoate
CID 59476672

Frequently Asked Questions

What is the IUPAC name of (2,4-dichloro-2,3-dihydro-1-benzothiepin-5-yl) acetate?
The IUPAC name of (2,4-dichloro-2,3-dihydro-1-benzothiepin-5-yl) acetate (CID 121015836) is (2,4-dichloro-2,3-dihydro-1-benzothiepin-5-yl) acetate.
What is the SMILES notation for (2,4-dichloro-2,3-dihydro-1-benzothiepin-5-yl) acetate?
The canonical SMILES for (2,4-dichloro-2,3-dihydro-1-benzothiepin-5-yl) acetate is CC(=O)OC1=C(Cl)CC(Cl)Sc2ccccc21.
What is the InChIKey of (2,4-dichloro-2,3-dihydro-1-benzothiepin-5-yl) acetate?
The InChIKey is GHKQKUMWZGUWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2O2S/c1-7(15)16-12-8-4-2-3-5-10(8)17-11(14)6-9(12)13/h2-5,11H,6H2,1H3.
What are the key properties of (2,4-dichloro-2,3-dihydro-1-benzothiepin-5-yl) acetate?
(2,4-dichloro-2,3-dihydro-1-benzothiepin-5-yl) acetate has a molecular weight of 289.18 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloro-2,3-dihydro-1-benzothiepin-5-yl) acetate is sourced from PubChem (CID 121015836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).