benzyl 2-(thiophen-2-ylmethyl)butanoate

C16H18O2S — CID 132501737

IUPACbenzyl 2-(thiophen-2-ylmethyl)butanoate
SMILESCCC(Cc1cccs1)C(=O)OCc1ccccc1
InChIInChI=1S/C16H18O2S/c1-2-14(11-15-9-6-10-19-15)16(17)18-12-13-7-4-3-5-8-13/h3-10,14H,2,11-12H2,1H3
InChIKeyVGUFWZDNWGCWQE-UHFFFAOYSA-N
MW274.38 g/mol
LogP4.06
Rot. Bonds6

About benzyl 2-(thiophen-2-ylmethyl)butanoate

benzyl 2-(thiophen-2-ylmethyl)butanoate (PubChem CID 132501737) has the molecular formula C16H18O2S and a molecular weight of 274.38 g/mol. Its IUPAC name is benzyl 2-(thiophen-2-ylmethyl)butanoate.

Molecular Properties

Compound Namebenzyl 2-(thiophen-2-ylmethyl)butanoate
PubChem CID132501737
Molecular FormulaC16H18O2S
Molecular Weight274.38 g/mol
Exact Mass274.10
IUPAC Namebenzyl 2-(thiophen-2-ylmethyl)butanoate
SMILESCCC(Cc1cccs1)C(=O)OCc1ccccc1
InChIInChI=1S/C16H18O2S/c1-2-14(11-15-9-6-10-19-15)16(17)18-12-13-7-4-3-5-8-13/h3-10,14H,2,11-12H2,1H3
InChIKeyVGUFWZDNWGCWQE-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(thiophen-2-ylmethyl)butanoate;methyl 3-thiophen-2-ylpropanoate
CID 158347877
thiophen-2-ylmethyl (2R)-2-amino-3-phenylpropanoate
CID 94230493
methyl 2-[(benzylamino)methyl]-3-thiophen-2-ylpropanoate
CID 102459242
benzyl 2-ethylhexanoate;hydrochloride
CID 141200166
3-oxo-3-(thiophen-2-ylmethoxy)-2-(thiophen-2-ylmethyl)propanoic acid
CID 175411942
benzyl 4-thiophen-2-ylbutanoate
CID 78759392
2-[(2-methoxyphenyl)methyl]-3-thiophen-2-ylpropanoic acid
CID 60794367
benzyl 2-butylhexanoate
CID 175287311
7-phenylmethoxycarbonylnonanoic acid
CID 154313414
2-methylpropyl 2-benzylbutanoate
CID 163514703
2-[(3-chlorophenyl)methyl]-3-thiophen-2-ylpropanoic acid
CID 60793081
benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate
CID 126485622

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(thiophen-2-ylmethyl)butanoate?
The IUPAC name of benzyl 2-(thiophen-2-ylmethyl)butanoate (CID 132501737) is benzyl 2-(thiophen-2-ylmethyl)butanoate.
What is the SMILES notation for benzyl 2-(thiophen-2-ylmethyl)butanoate?
The canonical SMILES for benzyl 2-(thiophen-2-ylmethyl)butanoate is CCC(Cc1cccs1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(thiophen-2-ylmethyl)butanoate?
The InChIKey is VGUFWZDNWGCWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2S/c1-2-14(11-15-9-6-10-19-15)16(17)18-12-13-7-4-3-5-8-13/h3-10,14H,2,11-12H2,1H3.
What are the key properties of benzyl 2-(thiophen-2-ylmethyl)butanoate?
benzyl 2-(thiophen-2-ylmethyl)butanoate has a molecular weight of 274.38 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(thiophen-2-ylmethyl)butanoate is sourced from PubChem (CID 132501737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).