1-(4-chlorophenyl)-3-(1,3-dioxolan-2-yl)-2-phenylsulfanylpropan-1-one

C18H17ClO3S — CID 18969598

IUPAC1-(4-chlorophenyl)-3-(1,3-dioxolan-2-yl)-2-phenylsulfanylpropan-1-one
SMILESO=C(c1ccc(Cl)cc1)C(CC1OCCO1)Sc1ccccc1
InChIInChI=1S/C18H17ClO3S/c19-14-8-6-13(7-9-14)18(20)16(12-17-21-10-11-22-17)23-15-4-2-1-3-5-15/h1-9,16-17H,10-12H2
InChIKeyQDRFIILUDFTUDX-UHFFFAOYSA-N
MW348.85 g/mol
LogP4.45
Rot. Bonds6

About 1-(4-chlorophenyl)-3-(1,3-dioxolan-2-yl)-2-phenylsulfanylpropan-1-one

1-(4-chlorophenyl)-3-(1,3-dioxolan-2-yl)-2-phenylsulfanylpropan-1-one (PubChem CID 18969598) has the molecular formula C18H17ClO3S and a molecular weight of 348.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(1,3-dioxolan-2-yl)-2-phenylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(1,3-dioxolan-2-yl)-2-phenylsulfanylpropan-1-one
PubChem CID18969598
Molecular FormulaC18H17ClO3S
Molecular Weight348.85 g/mol
Exact Mass348.06
IUPAC Name1-(4-chlorophenyl)-3-(1,3-dioxolan-2-yl)-2-phenylsulfanylpropan-1-one
SMILESO=C(c1ccc(Cl)cc1)C(CC1OCCO1)Sc1ccccc1
InChIInChI=1S/C18H17ClO3S/c19-14-8-6-13(7-9-14)18(20)16(12-17-21-10-11-22-17)23-15-4-2-1-3-5-15/h1-9,16-17H,10-12H2
InChIKeyQDRFIILUDFTUDX-UHFFFAOYSA-N
XLogP4.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.85
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(1,3-dioxolan-2-yl)-2-phenylsulfanylpropan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-(1,3-dioxolan-2-yl)-2-phenylsulfanylpropan-1-one (CID 18969598) is 1-(4-chlorophenyl)-3-(1,3-dioxolan-2-yl)-2-phenylsulfanylpropan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(1,3-dioxolan-2-yl)-2-phenylsulfanylpropan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-(1,3-dioxolan-2-yl)-2-phenylsulfanylpropan-1-one is O=C(c1ccc(Cl)cc1)C(CC1OCCO1)Sc1ccccc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(1,3-dioxolan-2-yl)-2-phenylsulfanylpropan-1-one?
The InChIKey is QDRFIILUDFTUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClO3S/c19-14-8-6-13(7-9-14)18(20)16(12-17-21-10-11-22-17)23-15-4-2-1-3-5-15/h1-9,16-17H,10-12H2.
What are the key properties of 1-(4-chlorophenyl)-3-(1,3-dioxolan-2-yl)-2-phenylsulfanylpropan-1-one?
1-(4-chlorophenyl)-3-(1,3-dioxolan-2-yl)-2-phenylsulfanylpropan-1-one has a molecular weight of 348.85 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(1,3-dioxolan-2-yl)-2-phenylsulfanylpropan-1-one is sourced from PubChem (CID 18969598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).