(3-methylphenyl) 2-thiophen-2-ylacetate

C13H12O2S — CID 532771

IUPAC(3-methylphenyl) 2-thiophen-2-ylacetate
SMILESCc1cccc(OC(=O)Cc2cccs2)c1
InChIInChI=1S/C13H12O2S/c1-10-4-2-5-11(8-10)15-13(14)9-12-6-3-7-16-12/h2-8H,9H2,1H3
InChIKeyDCTVPZAAAROBGF-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.20
Rot. Bonds3

About (3-methylphenyl) 2-thiophen-2-ylacetate

(3-methylphenyl) 2-thiophen-2-ylacetate (PubChem CID 532771) has the molecular formula C13H12O2S and a molecular weight of 232.30 g/mol. Its IUPAC name is (3-methylphenyl) 2-thiophen-2-ylacetate.

Molecular Properties

Compound Name(3-methylphenyl) 2-thiophen-2-ylacetate
PubChem CID532771
Molecular FormulaC13H12O2S
Molecular Weight232.30 g/mol
Exact Mass232.06
IUPAC Name(3-methylphenyl) 2-thiophen-2-ylacetate
SMILESCc1cccc(OC(=O)Cc2cccs2)c1
InChIInChI=1S/C13H12O2S/c1-10-4-2-5-11(8-10)15-13(14)9-12-6-3-7-16-12/h2-8H,9H2,1H3
InChIKeyDCTVPZAAAROBGF-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-thiophen-2-ylacetyl)oxyphenyl] octanoate
CID 91712233
bis(3-methylphenyl) pentanedioate
CID 70246036
(3-methylphenyl) 3-aminopropanoate
CID 82111471
(2,2,4-trimethyl-1H-quinolin-6-yl) 2-thiophen-2-ylacetate
CID 2294173
1-O-ethyl 4-O-(3-methylphenyl) butanedioate
CID 91702415
N-[5-chloro-2-(3-methylphenoxy)phenyl]-2-thiophen-2-ylacetamide
CID 2465492
(3-methylphenyl) 4-methylpentanoate
CID 78776851
(2-hydroxyphenyl) 2-thiophen-2-ylacetate
CID 91700994
2-(3-methylphenoxy)-N-(thiophen-2-ylmethyl)butanamide
CID 4928633
(3-acetylphenyl) 4-thiophen-2-ylbutanoate
CID 86975484
1-[3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 110638509
ethyl 2-(thionin-2-yl)acetate
CID 174897632

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 2-thiophen-2-ylacetate?
The IUPAC name of (3-methylphenyl) 2-thiophen-2-ylacetate (CID 532771) is (3-methylphenyl) 2-thiophen-2-ylacetate.
What is the SMILES notation for (3-methylphenyl) 2-thiophen-2-ylacetate?
The canonical SMILES for (3-methylphenyl) 2-thiophen-2-ylacetate is Cc1cccc(OC(=O)Cc2cccs2)c1.
What is the InChIKey of (3-methylphenyl) 2-thiophen-2-ylacetate?
The InChIKey is DCTVPZAAAROBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S/c1-10-4-2-5-11(8-10)15-13(14)9-12-6-3-7-16-12/h2-8H,9H2,1H3.
What are the key properties of (3-methylphenyl) 2-thiophen-2-ylacetate?
(3-methylphenyl) 2-thiophen-2-ylacetate has a molecular weight of 232.30 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 2-thiophen-2-ylacetate is sourced from PubChem (CID 532771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).