3a-[(5-chlorothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

C13H13ClO2S — CID 23392423

IUPAC3a-[(5-chlorothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESC=C1CC2COC(=O)C2(Cc2ccc(Cl)s2)C1
InChIInChI=1S/C13H13ClO2S/c1-8-4-9-7-16-12(15)13(9,5-8)6-10-2-3-11(14)17-10/h2-3,9H,1,4-7H2
InChIKeyUQPGLIPIPFJFFN-UHFFFAOYSA-N
MW268.76 g/mol
LogP3.45
Rot. Bonds2

About 3a-[(5-chlorothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one

3a-[(5-chlorothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (PubChem CID 23392423) has the molecular formula C13H13ClO2S and a molecular weight of 268.76 g/mol. Its IUPAC name is 3a-[(5-chlorothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.

Molecular Properties

Compound Name3a-[(5-chlorothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
PubChem CID23392423
Molecular FormulaC13H13ClO2S
Molecular Weight268.76 g/mol
Exact Mass268.03
IUPAC Name3a-[(5-chlorothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESC=C1CC2COC(=O)C2(Cc2ccc(Cl)s2)C1
InChIInChI=1S/C13H13ClO2S/c1-8-4-9-7-16-12(15)13(9,5-8)6-10-2-3-11(14)17-10/h2-3,9H,1,4-7H2
InChIKeyUQPGLIPIPFJFFN-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.76
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3a-[(5-chlorothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The IUPAC name of 3a-[(5-chlorothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one (CID 23392423) is 3a-[(5-chlorothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one.
What is the SMILES notation for 3a-[(5-chlorothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The canonical SMILES for 3a-[(5-chlorothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is C=C1CC2COC(=O)C2(Cc2ccc(Cl)s2)C1.
What is the InChIKey of 3a-[(5-chlorothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The InChIKey is UQPGLIPIPFJFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO2S/c1-8-4-9-7-16-12(15)13(9,5-8)6-10-2-3-11(14)17-10/h2-3,9H,1,4-7H2.
What are the key properties of 3a-[(5-chlorothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one?
3a-[(5-chlorothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one has a molecular weight of 268.76 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-[(5-chlorothiophen-2-yl)methyl]-5-methylidene-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one is sourced from PubChem (CID 23392423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).