methyl 8-thiophen-2-ylspiro[2.5]oct-7-ene-5-carboxylate

C14H16O2S — CID 101177789

IUPACmethyl 8-thiophen-2-ylspiro[2.5]oct-7-ene-5-carboxylate
SMILESCOC(=O)C1CC=C(c2cccs2)C2(CC2)C1
InChIInChI=1S/C14H16O2S/c1-16-13(15)10-4-5-11(12-3-2-8-17-12)14(9-10)6-7-14/h2-3,5,8,10H,4,6-7,9H2,1H3
InChIKeyYLGCWOIFEQITOU-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.49
Rot. Bonds2

About methyl 8-thiophen-2-ylspiro[2.5]oct-7-ene-5-carboxylate

methyl 8-thiophen-2-ylspiro[2.5]oct-7-ene-5-carboxylate (PubChem CID 101177789) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is methyl 8-thiophen-2-ylspiro[2.5]oct-7-ene-5-carboxylate.

Molecular Properties

Compound Namemethyl 8-thiophen-2-ylspiro[2.5]oct-7-ene-5-carboxylate
PubChem CID101177789
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Namemethyl 8-thiophen-2-ylspiro[2.5]oct-7-ene-5-carboxylate
SMILESCOC(=O)C1CC=C(c2cccs2)C2(CC2)C1
InChIInChI=1S/C14H16O2S/c1-16-13(15)10-4-5-11(12-3-2-8-17-12)14(9-10)6-7-14/h2-3,5,8,10H,4,6-7,9H2,1H3
InChIKeyYLGCWOIFEQITOU-UHFFFAOYSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

RP 66153
CID 132425
Idph 8261
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CID 820724
4-(3-Methylthiophen-2-yl)butanoic acid
CID 23434076
Methyl 3-(thiophen-2-yl)propanoate
CID 566367
7-Thiophen-2-yl-7-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)heptanoic acid
CID 15616470
2,2-Dimethyl-7-[5-methyl-3-(3-phenyl-propyl)-thiophen-2-yl]-heptanoic acid
CID 15666615
2-Methyl-7-[3-(3-phenyl-propyl)-thiophen-2-yl]-heptanoic acid
CID 15666618
Ethyl 4-(thiophen-2-yl)butanoate
CID 10330368
7,7-dimethyl-4-thien-2-yl-4,6,7,8-tetrahydro-2H-chromene-2,5(3H)-dione
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2,2-Dimethyl-7-[5-(3-phenylpropyl)thiophen-2-yl]heptanoic acid
CID 15667459

Frequently Asked Questions

What is the IUPAC name of methyl 8-thiophen-2-ylspiro[2.5]oct-7-ene-5-carboxylate?
The IUPAC name of methyl 8-thiophen-2-ylspiro[2.5]oct-7-ene-5-carboxylate (CID 101177789) is methyl 8-thiophen-2-ylspiro[2.5]oct-7-ene-5-carboxylate.
What is the SMILES notation for methyl 8-thiophen-2-ylspiro[2.5]oct-7-ene-5-carboxylate?
The canonical SMILES for methyl 8-thiophen-2-ylspiro[2.5]oct-7-ene-5-carboxylate is COC(=O)C1CC=C(c2cccs2)C2(CC2)C1.
What is the InChIKey of methyl 8-thiophen-2-ylspiro[2.5]oct-7-ene-5-carboxylate?
The InChIKey is YLGCWOIFEQITOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2S/c1-16-13(15)10-4-5-11(12-3-2-8-17-12)14(9-10)6-7-14/h2-3,5,8,10H,4,6-7,9H2,1H3.
What are the key properties of methyl 8-thiophen-2-ylspiro[2.5]oct-7-ene-5-carboxylate?
methyl 8-thiophen-2-ylspiro[2.5]oct-7-ene-5-carboxylate has a molecular weight of 248.35 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-thiophen-2-ylspiro[2.5]oct-7-ene-5-carboxylate is sourced from PubChem (CID 101177789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).