(2E)-2-[(3-methylthiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one

C16H14OS — CID 2374619

IUPAC(2E)-2-[(3-methylthiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCc1ccsc1/C=C1\CCc2ccccc2C1=O
InChIInChI=1S/C16H14OS/c1-11-8-9-18-15(11)10-13-7-6-12-4-2-3-5-14(12)16(13)17/h2-5,8-10H,6-7H2,1H3/b13-10+
InChIKeyOYQFLMJAFRQFBO-JLHYYAGUSA-N
MW254.35 g/mol
LogP4.27
Rot. Bonds1

About (2E)-2-[(3-methylthiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one

(2E)-2-[(3-methylthiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 2374619) has the molecular formula C16H14OS and a molecular weight of 254.35 g/mol. Its IUPAC name is (2E)-2-[(3-methylthiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[(3-methylthiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID2374619
Molecular FormulaC16H14OS
Molecular Weight254.35 g/mol
Exact Mass254.08
IUPAC Name(2E)-2-[(3-methylthiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCc1ccsc1/C=C1\CCc2ccccc2C1=O
InChIInChI=1S/C16H14OS/c1-11-8-9-18-15(11)10-13-7-6-12-4-2-3-5-14(12)16(13)17/h2-5,8-10H,6-7H2,1H3/b13-10+
InChIKeyOYQFLMJAFRQFBO-JLHYYAGUSA-N
XLogP4.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Acetylbenzothiophene
CID 14316
2-(2-Thienylmethylene)indane-1,3-dione
CID 730427
1-(5-Phenylthiophen-2-yl)ethan-1-one
CID 4962481
(2E)-2-[(Thiophen-2-YL)methylidene]-2,3-dihydro-1H-inden-1-one
CID 2305465
2-Benzoylthiophene
CID 67262
3-Phenyl-1-(thien-2-yl)prop-2-en-1-one
CID 19891
(2E)-3-phenyl-1-(thiophen-2-yl)prop-2-en-1-one
CID 5702653
4,5,6,7-Tetrahydro-4-oxothionaphthene
CID 83418
2-(p-Tolylthio)naphthalene-1,4-dione
CID 15032092
2-Thiophen-3-yl-phenanthrene-9,10-dione
CID 10755924
Phenacyl phenyl sulfide
CID 85338
1-(2-Naphthyl)-3-(2-thienyl)-2-propen-1-one
CID 5377660

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-methylthiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[(3-methylthiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one (CID 2374619) is (2E)-2-[(3-methylthiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[(3-methylthiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[(3-methylthiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one is Cc1ccsc1/C=C1\CCc2ccccc2C1=O.
What is the InChIKey of (2E)-2-[(3-methylthiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is OYQFLMJAFRQFBO-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H14OS/c1-11-8-9-18-15(11)10-13-7-6-12-4-2-3-5-14(12)16(13)17/h2-5,8-10H,6-7H2,1H3/b13-10+.
What are the key properties of (2E)-2-[(3-methylthiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one?
(2E)-2-[(3-methylthiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 254.35 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-methylthiophen-2-yl)methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 2374619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).