[4-(1,3-dioxolan-2-yl)phenyl]-(4-methylsulfanylphenyl)methanone

C17H16O3S — CID 24726715

IUPAC[4-(1,3-dioxolan-2-yl)phenyl]-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)c2ccc(C3OCCO3)cc2)cc1
InChIInChI=1S/C17H16O3S/c1-21-15-8-6-13(7-9-15)16(18)12-2-4-14(5-3-12)17-19-10-11-20-17/h2-9,17H,10-11H2,1H3
InChIKeyBWPSETVIBXYVNL-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.68
Rot. Bonds4

About [4-(1,3-dioxolan-2-yl)phenyl]-(4-methylsulfanylphenyl)methanone

[4-(1,3-dioxolan-2-yl)phenyl]-(4-methylsulfanylphenyl)methanone (PubChem CID 24726715) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is [4-(1,3-dioxolan-2-yl)phenyl]-(4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[4-(1,3-dioxolan-2-yl)phenyl]-(4-methylsulfanylphenyl)methanone
PubChem CID24726715
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name[4-(1,3-dioxolan-2-yl)phenyl]-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)c2ccc(C3OCCO3)cc2)cc1
InChIInChI=1S/C17H16O3S/c1-21-15-8-6-13(7-9-15)16(18)12-2-4-14(5-3-12)17-19-10-11-20-17/h2-9,17H,10-11H2,1H3
InChIKeyBWPSETVIBXYVNL-UHFFFAOYSA-N
XLogP3.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dioxolan-2-yl)phenyl]-(4-methylsulfanylphenyl)methanone?
The IUPAC name of [4-(1,3-dioxolan-2-yl)phenyl]-(4-methylsulfanylphenyl)methanone (CID 24726715) is [4-(1,3-dioxolan-2-yl)phenyl]-(4-methylsulfanylphenyl)methanone.
What is the SMILES notation for [4-(1,3-dioxolan-2-yl)phenyl]-(4-methylsulfanylphenyl)methanone?
The canonical SMILES for [4-(1,3-dioxolan-2-yl)phenyl]-(4-methylsulfanylphenyl)methanone is CSc1ccc(C(=O)c2ccc(C3OCCO3)cc2)cc1.
What is the InChIKey of [4-(1,3-dioxolan-2-yl)phenyl]-(4-methylsulfanylphenyl)methanone?
The InChIKey is BWPSETVIBXYVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-21-15-8-6-13(7-9-15)16(18)12-2-4-14(5-3-12)17-19-10-11-20-17/h2-9,17H,10-11H2,1H3.
What are the key properties of [4-(1,3-dioxolan-2-yl)phenyl]-(4-methylsulfanylphenyl)methanone?
[4-(1,3-dioxolan-2-yl)phenyl]-(4-methylsulfanylphenyl)methanone has a molecular weight of 300.38 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dioxolan-2-yl)phenyl]-(4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 24726715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).