ethyl (1S)-1-benzyl-2-thiophen-2-ylcyclopropane-1-carboxylate

C17H18O2S — CID 166441678

IUPACethyl (1S)-1-benzyl-2-thiophen-2-ylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2)CC1c1cccs1
InChIInChI=1S/C17H18O2S/c1-2-19-16(18)17(11-13-7-4-3-5-8-13)12-14(17)15-9-6-10-20-15/h3-10,14H,2,11-12H2,1H3/t14?,17-/m1/s1
InChIKeyRTCAVIMXBCRXON-FBMWCMRBSA-N
MW286.40 g/mol
LogP4.03
Rot. Bonds5

About ethyl (1S)-1-benzyl-2-thiophen-2-ylcyclopropane-1-carboxylate

ethyl (1S)-1-benzyl-2-thiophen-2-ylcyclopropane-1-carboxylate (PubChem CID 166441678) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is ethyl (1S)-1-benzyl-2-thiophen-2-ylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-1-benzyl-2-thiophen-2-ylcyclopropane-1-carboxylate
PubChem CID166441678
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Nameethyl (1S)-1-benzyl-2-thiophen-2-ylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2)CC1c1cccs1
InChIInChI=1S/C17H18O2S/c1-2-19-16(18)17(11-13-7-4-3-5-8-13)12-14(17)15-9-6-10-20-15/h3-10,14H,2,11-12H2,1H3/t14?,17-/m1/s1
InChIKeyRTCAVIMXBCRXON-FBMWCMRBSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-1-benzyl-2-thiophen-2-ylcyclopropane-1-carboxylate?
The IUPAC name of ethyl (1S)-1-benzyl-2-thiophen-2-ylcyclopropane-1-carboxylate (CID 166441678) is ethyl (1S)-1-benzyl-2-thiophen-2-ylcyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1S)-1-benzyl-2-thiophen-2-ylcyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1S)-1-benzyl-2-thiophen-2-ylcyclopropane-1-carboxylate is CCOC(=O)[C@]1(Cc2ccccc2)CC1c1cccs1.
What is the InChIKey of ethyl (1S)-1-benzyl-2-thiophen-2-ylcyclopropane-1-carboxylate?
The InChIKey is RTCAVIMXBCRXON-FBMWCMRBSA-N. The full InChI is InChI=1S/C17H18O2S/c1-2-19-16(18)17(11-13-7-4-3-5-8-13)12-14(17)15-9-6-10-20-15/h3-10,14H,2,11-12H2,1H3/t14?,17-/m1/s1.
What are the key properties of ethyl (1S)-1-benzyl-2-thiophen-2-ylcyclopropane-1-carboxylate?
ethyl (1S)-1-benzyl-2-thiophen-2-ylcyclopropane-1-carboxylate has a molecular weight of 286.40 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-1-benzyl-2-thiophen-2-ylcyclopropane-1-carboxylate is sourced from PubChem (CID 166441678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).