(2R)-1-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one

C17H15ClO3S — CID 2496961

IUPAC(2R)-1-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one
SMILESC[C@@H](Sc1ccc2c(c1)OCCO2)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C17H15ClO3S/c1-11(17(19)12-3-2-4-13(18)9-12)22-14-5-6-15-16(10-14)21-8-7-20-15/h2-6,9-11H,7-8H2,1H3/t11-/m1/s1
InChIKeyNSBZDVSSUUYYAZ-LLVKDONJSA-N
MW334.82 g/mol
LogP4.47
Rot. Bonds4

About (2R)-1-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one

(2R)-1-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one (PubChem CID 2496961) has the molecular formula C17H15ClO3S and a molecular weight of 334.82 g/mol. Its IUPAC name is (2R)-1-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name(2R)-1-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one
PubChem CID2496961
Molecular FormulaC17H15ClO3S
Molecular Weight334.82 g/mol
Exact Mass334.04
IUPAC Name(2R)-1-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one
SMILESC[C@@H](Sc1ccc2c(c1)OCCO2)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C17H15ClO3S/c1-11(17(19)12-3-2-4-13(18)9-12)22-14-5-6-15-16(10-14)21-8-7-20-15/h2-6,9-11H,7-8H2,1H3/t11-/m1/s1
InChIKeyNSBZDVSSUUYYAZ-LLVKDONJSA-N
XLogP4.47
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 ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chlorophenyl)-2-(4-methoxyphenyl)sulfanylpropan-1-one
CID 43232367
N-(5-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 46788775
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid
CID 16775944
3-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 94070209
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylpropanamide
CID 2606767
(2S)-N-(2,4-dichlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7976511
(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 7457638
1-(3-chlorophenyl)-3-(dimethylamino)-2-methylpropan-1-one
CID 11747400
(2R)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
CID 27840316
(2S)-N-(5-chloro-2-methoxyphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7652636
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 43028559
1-(4-benzylpiperazin-1-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one
CID 4561887

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one?
The IUPAC name of (2R)-1-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one (CID 2496961) is (2R)-1-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one.
What is the SMILES notation for (2R)-1-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one?
The canonical SMILES for (2R)-1-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one is C[C@@H](Sc1ccc2c(c1)OCCO2)C(=O)c1cccc(Cl)c1.
What is the InChIKey of (2R)-1-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one?
The InChIKey is NSBZDVSSUUYYAZ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H15ClO3S/c1-11(17(19)12-3-2-4-13(18)9-12)22-14-5-6-15-16(10-14)21-8-7-20-15/h2-6,9-11H,7-8H2,1H3/t11-/m1/s1.
What are the key properties of (2R)-1-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one?
(2R)-1-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one has a molecular weight of 334.82 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one is sourced from PubChem (CID 2496961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).