[phenyl(thiophen-2-yl)methyl] acetate

C13H12O2S — CID 11736431

IUPAC[phenyl(thiophen-2-yl)methyl] acetate
SMILESCC(=O)OC(c1ccccc1)c1cccs1
InChIInChI=1S/C13H12O2S/c1-10(14)15-13(12-8-5-9-16-12)11-6-3-2-4-7-11/h2-9,13H,1H3
InChIKeyTXJMCEOGSHUGAJ-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.40
Rot. Bonds3

About [phenyl(thiophen-2-yl)methyl] acetate

[phenyl(thiophen-2-yl)methyl] acetate (PubChem CID 11736431) has the molecular formula C13H12O2S and a molecular weight of 232.30 g/mol. Its IUPAC name is [phenyl(thiophen-2-yl)methyl] acetate.

Molecular Properties

Compound Name[phenyl(thiophen-2-yl)methyl] acetate
PubChem CID11736431
Molecular FormulaC13H12O2S
Molecular Weight232.30 g/mol
Exact Mass232.06
IUPAC Name[phenyl(thiophen-2-yl)methyl] acetate
SMILESCC(=O)OC(c1ccccc1)c1cccs1
InChIInChI=1S/C13H12O2S/c1-10(14)15-13(12-8-5-9-16-12)11-6-3-2-4-7-11/h2-9,13H,1H3
InChIKeyTXJMCEOGSHUGAJ-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-Phenyl-3-thiophen-2-ylmethylene-3H-furan-2-one
CID 2251647
(Z)-10-Methoxy-4H-benzo[4,5]cyclohepta[1,2-B]thiophene-4-ylidene acetic acid
CID 6509858
2-(4-Ethylphenyl)-2-oxoethyl 2-thiophenecarboxylate
CID 902762
2-(4-Methylphenyl)-2-oxoethyl 2-thiophenecarboxylate
CID 1218091
3-Thiophen-2-ylmethylene-5-p-tolyl-3H-furan-2-one
CID 5760562
2-(1-Benzothiophen-3-yl)-2,3-dihydropyran-6-one
CID 53483991
O-[phenyl(thiophen-3-yl)methyl]hydroxylamine;hydrochloride
CID 155552938
Ethyl 3-thiophen-3-ylbenzoate
CID 162662238
2-Thienylmethyl benzoate
CID 3020751
Methyl 5-phenylthiophene-2-carboxylate
CID 2741515
(Phenylthio)acetic acid, phenylmethyl ester
CID 533037
Methyl 4-phenylthiophene-2-carboxylate
CID 2760021

Frequently Asked Questions

What is the IUPAC name of [phenyl(thiophen-2-yl)methyl] acetate?
The IUPAC name of [phenyl(thiophen-2-yl)methyl] acetate (CID 11736431) is [phenyl(thiophen-2-yl)methyl] acetate.
What is the SMILES notation for [phenyl(thiophen-2-yl)methyl] acetate?
The canonical SMILES for [phenyl(thiophen-2-yl)methyl] acetate is CC(=O)OC(c1ccccc1)c1cccs1.
What is the InChIKey of [phenyl(thiophen-2-yl)methyl] acetate?
The InChIKey is TXJMCEOGSHUGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S/c1-10(14)15-13(12-8-5-9-16-12)11-6-3-2-4-7-11/h2-9,13H,1H3.
What are the key properties of [phenyl(thiophen-2-yl)methyl] acetate?
[phenyl(thiophen-2-yl)methyl] acetate has a molecular weight of 232.30 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl(thiophen-2-yl)methyl] acetate is sourced from PubChem (CID 11736431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).