3-methylidene-5-naphthalen-1-yl-5-thiophen-2-yloxolan-2-one

C19H14O2S — CID 13233344

IUPAC3-methylidene-5-naphthalen-1-yl-5-thiophen-2-yloxolan-2-one
SMILESC=C1CC(c2cccs2)(c2cccc3ccccc23)OC1=O
InChIInChI=1S/C19H14O2S/c1-13-12-19(21-18(13)20,17-10-5-11-22-17)16-9-4-7-14-6-2-3-8-15(14)16/h2-11H,1,12H2
InChIKeyDHWOSTAAMYJTLR-UHFFFAOYSA-N
MW306.39 g/mol
LogP4.65
Rot. Bonds2

About 3-methylidene-5-naphthalen-1-yl-5-thiophen-2-yloxolan-2-one

3-methylidene-5-naphthalen-1-yl-5-thiophen-2-yloxolan-2-one (PubChem CID 13233344) has the molecular formula C19H14O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-methylidene-5-naphthalen-1-yl-5-thiophen-2-yloxolan-2-one.

Molecular Properties

Compound Name3-methylidene-5-naphthalen-1-yl-5-thiophen-2-yloxolan-2-one
PubChem CID13233344
Molecular FormulaC19H14O2S
Molecular Weight306.39 g/mol
Exact Mass306.07
IUPAC Name3-methylidene-5-naphthalen-1-yl-5-thiophen-2-yloxolan-2-one
SMILESC=C1CC(c2cccs2)(c2cccc3ccccc23)OC1=O
InChIInChI=1S/C19H14O2S/c1-13-12-19(21-18(13)20,17-10-5-11-22-17)16-9-4-7-14-6-2-3-8-15(14)16/h2-11H,1,12H2
InChIKeyDHWOSTAAMYJTLR-UHFFFAOYSA-N
XLogP4.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylidene-5-naphthalen-1-yl-5-thiophen-2-yloxolan-2-one?
The IUPAC name of 3-methylidene-5-naphthalen-1-yl-5-thiophen-2-yloxolan-2-one (CID 13233344) is 3-methylidene-5-naphthalen-1-yl-5-thiophen-2-yloxolan-2-one.
What is the SMILES notation for 3-methylidene-5-naphthalen-1-yl-5-thiophen-2-yloxolan-2-one?
The canonical SMILES for 3-methylidene-5-naphthalen-1-yl-5-thiophen-2-yloxolan-2-one is C=C1CC(c2cccs2)(c2cccc3ccccc23)OC1=O.
What is the InChIKey of 3-methylidene-5-naphthalen-1-yl-5-thiophen-2-yloxolan-2-one?
The InChIKey is DHWOSTAAMYJTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O2S/c1-13-12-19(21-18(13)20,17-10-5-11-22-17)16-9-4-7-14-6-2-3-8-15(14)16/h2-11H,1,12H2.
What are the key properties of 3-methylidene-5-naphthalen-1-yl-5-thiophen-2-yloxolan-2-one?
3-methylidene-5-naphthalen-1-yl-5-thiophen-2-yloxolan-2-one has a molecular weight of 306.39 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-5-naphthalen-1-yl-5-thiophen-2-yloxolan-2-one is sourced from PubChem (CID 13233344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).