1-thiophen-2-yl-5,6,7,8-tetrahydroisochromen-3-one

C13H12O2S — CID 171344631

IUPAC1-thiophen-2-yl-5,6,7,8-tetrahydroisochromen-3-one
SMILESO=c1cc2c(c(-c3cccs3)o1)CCCC2
InChIInChI=1S/C13H12O2S/c14-12-8-9-4-1-2-5-10(9)13(15-12)11-6-3-7-16-11/h3,6-8H,1-2,4-5H2
InChIKeyLFBALSUKDFJTGK-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.25
Rot. Bonds1

About 1-thiophen-2-yl-5,6,7,8-tetrahydroisochromen-3-one

1-thiophen-2-yl-5,6,7,8-tetrahydroisochromen-3-one (PubChem CID 171344631) has the molecular formula C13H12O2S and a molecular weight of 232.30 g/mol. Its IUPAC name is 1-thiophen-2-yl-5,6,7,8-tetrahydroisochromen-3-one.

Molecular Properties

Compound Name1-thiophen-2-yl-5,6,7,8-tetrahydroisochromen-3-one
PubChem CID171344631
Molecular FormulaC13H12O2S
Molecular Weight232.30 g/mol
Exact Mass232.06
IUPAC Name1-thiophen-2-yl-5,6,7,8-tetrahydroisochromen-3-one
SMILESO=c1cc2c(c(-c3cccs3)o1)CCCC2
InChIInChI=1S/C13H12O2S/c14-12-8-9-4-1-2-5-10(9)13(15-12)11-6-3-7-16-11/h3,6-8H,1-2,4-5H2
InChIKeyLFBALSUKDFJTGK-UHFFFAOYSA-N
XLogP3.25
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-Phenyl-3-thiophen-2-ylmethylene-3H-furan-2-one
CID 2251647
2H-Pyran-3-carbonitrile, 4-(methylthio)-2-oxo-6-(2-thienyl)-
CID 10890299
2-Thiophen-2-yl-2,3-dihydropyran-6-one
CID 56665230
(2S)-5-methyl-2-thiophen-2-yl-2,3-dihydropyran-6-one
CID 70682562
5-Methyl-2-thiophen-2-yl-2,3-dihydropyran-6-one
CID 70682563
(2R)-2-thiophen-2-yl-2,3-dihydropyran-6-one
CID 70684646
(2S)-2-thiophen-2-yl-2H-furan-5-one
CID 70684647
(2S)-4-methyl-2-thiophen-2-yl-2H-furan-5-one
CID 70686795
(2S)-2-thiophen-2-yl-2,3-dihydropyran-6-one
CID 70688874
(2R)-5-methyl-2-thiophen-2-yl-2,3-dihydropyran-6-one
CID 70688875
4-methyl-2-thiophen-2-yl-2H-furan-5-one
CID 70690958
2-thiophen-2-yl-2H-furan-5-one
CID 70697191

Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-yl-5,6,7,8-tetrahydroisochromen-3-one?
The IUPAC name of 1-thiophen-2-yl-5,6,7,8-tetrahydroisochromen-3-one (CID 171344631) is 1-thiophen-2-yl-5,6,7,8-tetrahydroisochromen-3-one.
What is the SMILES notation for 1-thiophen-2-yl-5,6,7,8-tetrahydroisochromen-3-one?
The canonical SMILES for 1-thiophen-2-yl-5,6,7,8-tetrahydroisochromen-3-one is O=c1cc2c(c(-c3cccs3)o1)CCCC2.
What is the InChIKey of 1-thiophen-2-yl-5,6,7,8-tetrahydroisochromen-3-one?
The InChIKey is LFBALSUKDFJTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S/c14-12-8-9-4-1-2-5-10(9)13(15-12)11-6-3-7-16-11/h3,6-8H,1-2,4-5H2.
What are the key properties of 1-thiophen-2-yl-5,6,7,8-tetrahydroisochromen-3-one?
1-thiophen-2-yl-5,6,7,8-tetrahydroisochromen-3-one has a molecular weight of 232.30 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-yl-5,6,7,8-tetrahydroisochromen-3-one is sourced from PubChem (CID 171344631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).