1-[4-[4-(2,2,4-trimethyl-1,3-dioxolan-4-yl)thiophen-2-yl]sulfanylphenyl]ethanone

C18H20O3S2 — CID 10337829

IUPAC1-[4-[4-(2,2,4-trimethyl-1,3-dioxolan-4-yl)thiophen-2-yl]sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Sc2cc(C3(C)COC(C)(C)O3)cs2)cc1
InChIInChI=1S/C18H20O3S2/c1-12(19)13-5-7-15(8-6-13)23-16-9-14(10-22-16)18(4)11-20-17(2,3)21-18/h5-10H,11H2,1-4H3
InChIKeyQXFUZAYIMAGSKV-UHFFFAOYSA-N
MW348.49 g/mol
LogP5.10
Rot. Bonds4

About 1-[4-[4-(2,2,4-trimethyl-1,3-dioxolan-4-yl)thiophen-2-yl]sulfanylphenyl]ethanone

1-[4-[4-(2,2,4-trimethyl-1,3-dioxolan-4-yl)thiophen-2-yl]sulfanylphenyl]ethanone (PubChem CID 10337829) has the molecular formula C18H20O3S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-[4-[4-(2,2,4-trimethyl-1,3-dioxolan-4-yl)thiophen-2-yl]sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(2,2,4-trimethyl-1,3-dioxolan-4-yl)thiophen-2-yl]sulfanylphenyl]ethanone
PubChem CID10337829
Molecular FormulaC18H20O3S2
Molecular Weight348.49 g/mol
Exact Mass348.09
IUPAC Name1-[4-[4-(2,2,4-trimethyl-1,3-dioxolan-4-yl)thiophen-2-yl]sulfanylphenyl]ethanone
SMILESCC(=O)c1ccc(Sc2cc(C3(C)COC(C)(C)O3)cs2)cc1
InChIInChI=1S/C18H20O3S2/c1-12(19)13-5-7-15(8-6-13)23-16-9-14(10-22-16)18(4)11-20-17(2,3)21-18/h5-10H,11H2,1-4H3
InChIKeyQXFUZAYIMAGSKV-UHFFFAOYSA-N
XLogP5.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2,2,4-trimethyl-1,3-dioxolan-4-yl)thiophen-2-yl]sulfanylphenyl]ethanone?
The IUPAC name of 1-[4-[4-(2,2,4-trimethyl-1,3-dioxolan-4-yl)thiophen-2-yl]sulfanylphenyl]ethanone (CID 10337829) is 1-[4-[4-(2,2,4-trimethyl-1,3-dioxolan-4-yl)thiophen-2-yl]sulfanylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(2,2,4-trimethyl-1,3-dioxolan-4-yl)thiophen-2-yl]sulfanylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-(2,2,4-trimethyl-1,3-dioxolan-4-yl)thiophen-2-yl]sulfanylphenyl]ethanone is CC(=O)c1ccc(Sc2cc(C3(C)COC(C)(C)O3)cs2)cc1.
What is the InChIKey of 1-[4-[4-(2,2,4-trimethyl-1,3-dioxolan-4-yl)thiophen-2-yl]sulfanylphenyl]ethanone?
The InChIKey is QXFUZAYIMAGSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3S2/c1-12(19)13-5-7-15(8-6-13)23-16-9-14(10-22-16)18(4)11-20-17(2,3)21-18/h5-10H,11H2,1-4H3.
What are the key properties of 1-[4-[4-(2,2,4-trimethyl-1,3-dioxolan-4-yl)thiophen-2-yl]sulfanylphenyl]ethanone?
1-[4-[4-(2,2,4-trimethyl-1,3-dioxolan-4-yl)thiophen-2-yl]sulfanylphenyl]ethanone has a molecular weight of 348.49 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,2,4-trimethyl-1,3-dioxolan-4-yl)thiophen-2-yl]sulfanylphenyl]ethanone is sourced from PubChem (CID 10337829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).