(1R,7aS)-1-thiophen-3-yl-1,4,5,6,7,7a-hexahydroinden-2-one

C13H14OS — CID 10889386

IUPAC(1R,7aS)-1-thiophen-3-yl-1,4,5,6,7,7a-hexahydroinden-2-one
SMILESO=C1C=C2CCCC[C@H]2[C@@H]1c1ccsc1
InChIInChI=1S/C13H14OS/c14-12-7-9-3-1-2-4-11(9)13(12)10-5-6-15-8-10/h5-8,11,13H,1-4H2/t11-,13+/m1/s1
InChIKeyVVYFABOPTXEYMZ-YPMHNXCESA-N
MW218.32 g/mol
LogP3.53
Rot. Bonds1

About (1R,7aS)-1-thiophen-3-yl-1,4,5,6,7,7a-hexahydroinden-2-one

(1R,7aS)-1-thiophen-3-yl-1,4,5,6,7,7a-hexahydroinden-2-one (PubChem CID 10889386) has the molecular formula C13H14OS and a molecular weight of 218.32 g/mol. Its IUPAC name is (1R,7aS)-1-thiophen-3-yl-1,4,5,6,7,7a-hexahydroinden-2-one.

Molecular Properties

Compound Name(1R,7aS)-1-thiophen-3-yl-1,4,5,6,7,7a-hexahydroinden-2-one
PubChem CID10889386
Molecular FormulaC13H14OS
Molecular Weight218.32 g/mol
Exact Mass218.08
IUPAC Name(1R,7aS)-1-thiophen-3-yl-1,4,5,6,7,7a-hexahydroinden-2-one
SMILESO=C1C=C2CCCC[C@H]2[C@@H]1c1ccsc1
InChIInChI=1S/C13H14OS/c14-12-7-9-3-1-2-4-11(9)13(12)10-5-6-15-8-10/h5-8,11,13H,1-4H2/t11-,13+/m1/s1
InChIKeyVVYFABOPTXEYMZ-YPMHNXCESA-N
XLogP3.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,7aS)-1-thiophen-3-yl-1,4,5,6,7,7a-hexahydroinden-2-one?
The IUPAC name of (1R,7aS)-1-thiophen-3-yl-1,4,5,6,7,7a-hexahydroinden-2-one (CID 10889386) is (1R,7aS)-1-thiophen-3-yl-1,4,5,6,7,7a-hexahydroinden-2-one.
What is the SMILES notation for (1R,7aS)-1-thiophen-3-yl-1,4,5,6,7,7a-hexahydroinden-2-one?
The canonical SMILES for (1R,7aS)-1-thiophen-3-yl-1,4,5,6,7,7a-hexahydroinden-2-one is O=C1C=C2CCCC[C@H]2[C@@H]1c1ccsc1.
What is the InChIKey of (1R,7aS)-1-thiophen-3-yl-1,4,5,6,7,7a-hexahydroinden-2-one?
The InChIKey is VVYFABOPTXEYMZ-YPMHNXCESA-N. The full InChI is InChI=1S/C13H14OS/c14-12-7-9-3-1-2-4-11(9)13(12)10-5-6-15-8-10/h5-8,11,13H,1-4H2/t11-,13+/m1/s1.
What are the key properties of (1R,7aS)-1-thiophen-3-yl-1,4,5,6,7,7a-hexahydroinden-2-one?
(1R,7aS)-1-thiophen-3-yl-1,4,5,6,7,7a-hexahydroinden-2-one has a molecular weight of 218.32 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7aS)-1-thiophen-3-yl-1,4,5,6,7,7a-hexahydroinden-2-one is sourced from PubChem (CID 10889386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).