2-(4-chlorophenyl)sulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone

C17H15ClO3S — CID 9011913

IUPAC2-(4-chlorophenyl)sulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
SMILESO=C(CSc1ccc(Cl)cc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H15ClO3S/c18-13-3-5-14(6-4-13)22-11-15(19)12-2-7-16-17(10-12)21-9-1-8-20-16/h2-7,10H,1,8-9,11H2
InChIKeyLRFLIDQQVRZVMG-UHFFFAOYSA-N
MW334.82 g/mol
LogP4.48
Rot. Bonds4

About 2-(4-chlorophenyl)sulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone

2-(4-chlorophenyl)sulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone (PubChem CID 9011913) has the molecular formula C17H15ClO3S and a molecular weight of 334.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
PubChem CID9011913
Molecular FormulaC17H15ClO3S
Molecular Weight334.82 g/mol
Exact Mass334.04
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
SMILESO=C(CSc1ccc(Cl)cc1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H15ClO3S/c18-13-3-5-14(6-4-13)22-11-15(19)12-2-7-16-17(10-12)21-9-1-8-20-16/h2-7,10H,1,8-9,11H2
InChIKeyLRFLIDQQVRZVMG-UHFFFAOYSA-N
XLogP4.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.82
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone
CID 56827938
2-(3-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 62779685
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dimethylphenyl)sulfanylethanone
CID 7456338
2-(4-chlorophenyl)sulfanyl-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 26009343
2-cyclohexylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 65139680
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 9290069
N-[2-(4-chlorophenyl)ethyl]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 7976544
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 2090459
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid
CID 116917943
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(3-fluorophenyl)ethanone
CID 8676248
N-(5-chloro-2-pyridinyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)acetamide
CID 8004235
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 17392631

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone (CID 9011913) is 2-(4-chlorophenyl)sulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone is O=C(CSc1ccc(Cl)cc1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone?
The InChIKey is LRFLIDQQVRZVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO3S/c18-13-3-5-14(6-4-13)22-11-15(19)12-2-7-16-17(10-12)21-9-1-8-20-16/h2-7,10H,1,8-9,11H2.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone?
2-(4-chlorophenyl)sulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone has a molecular weight of 334.82 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone is sourced from PubChem (CID 9011913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).