(5-bromothiophen-3-yl)methyl 2-phenylacetate

C13H11BrO2S — CID 55704898

IUPAC(5-bromothiophen-3-yl)methyl 2-phenylacetate
SMILESO=C(Cc1ccccc1)OCc1csc(Br)c1
InChIInChI=1S/C13H11BrO2S/c14-12-6-11(9-17-12)8-16-13(15)7-10-4-2-1-3-5-10/h1-6,9H,7-8H2
InChIKeyBAGAWSFETDAVNJ-UHFFFAOYSA-N
MW311.20 g/mol
LogP3.80
Rot. Bonds4

About (5-bromothiophen-3-yl)methyl 2-phenylacetate

(5-bromothiophen-3-yl)methyl 2-phenylacetate (PubChem CID 55704898) has the molecular formula C13H11BrO2S and a molecular weight of 311.20 g/mol. Its IUPAC name is (5-bromothiophen-3-yl)methyl 2-phenylacetate.

Molecular Properties

Compound Name(5-bromothiophen-3-yl)methyl 2-phenylacetate
PubChem CID55704898
Molecular FormulaC13H11BrO2S
Molecular Weight311.20 g/mol
Exact Mass309.97
IUPAC Name(5-bromothiophen-3-yl)methyl 2-phenylacetate
SMILESO=C(Cc1ccccc1)OCc1csc(Br)c1
InChIInChI=1S/C13H11BrO2S/c14-12-6-11(9-17-12)8-16-13(15)7-10-4-2-1-3-5-10/h1-6,9H,7-8H2
InChIKeyBAGAWSFETDAVNJ-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromothiophen-3-yl)methyl 2-phenyl-1,3-thiazole-4-carboxylate
CID 55704837
benzyl 2-(3,4-dihydroxyphenyl)acetate
CID 155541666
benzyl 2-(4-acetylphenyl)acetate
CID 121231799
(2S)-2-[(5-bromothiophen-3-yl)methoxy]propanoic acid
CID 104876000
(4-ethenylphenyl)methyl 2-phenylacetate
CID 164760837
ethyl 2-phenylacetate
CID 7590
benzyl 2-(5-methylfuran-3-yl)acetate
CID 134443184
ethyl 2-phenylacetate;hydrate
CID 141257001
4-(2-phenylacetyl)oxybut-2-enyl 2-phenylacetate
CID 139775168
dibenzyl 4-oxoheptanedioate
CID 14639376
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-phenylacetate
CID 55319347
benzyl 2-[4-[[dimethyl-[4-(2-oxo-2-phenylmethoxyethyl)phenyl]silyl]oxy-dimethylsilyl]phenyl]acetate
CID 140798878

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-3-yl)methyl 2-phenylacetate?
The IUPAC name of (5-bromothiophen-3-yl)methyl 2-phenylacetate (CID 55704898) is (5-bromothiophen-3-yl)methyl 2-phenylacetate.
What is the SMILES notation for (5-bromothiophen-3-yl)methyl 2-phenylacetate?
The canonical SMILES for (5-bromothiophen-3-yl)methyl 2-phenylacetate is O=C(Cc1ccccc1)OCc1csc(Br)c1.
What is the InChIKey of (5-bromothiophen-3-yl)methyl 2-phenylacetate?
The InChIKey is BAGAWSFETDAVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO2S/c14-12-6-11(9-17-12)8-16-13(15)7-10-4-2-1-3-5-10/h1-6,9H,7-8H2.
What are the key properties of (5-bromothiophen-3-yl)methyl 2-phenylacetate?
(5-bromothiophen-3-yl)methyl 2-phenylacetate has a molecular weight of 311.20 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-3-yl)methyl 2-phenylacetate is sourced from PubChem (CID 55704898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).