1-(5-phenylthiophen-2-yl)-5,6,7,8-tetrahydroisochromen-3-one

C19H16O2S — CID 171344105

IUPAC1-(5-phenylthiophen-2-yl)-5,6,7,8-tetrahydroisochromen-3-one
SMILESO=c1cc2c(c(-c3ccc(-c4ccccc4)s3)o1)CCCC2
InChIInChI=1S/C19H16O2S/c20-18-12-14-8-4-5-9-15(14)19(21-18)17-11-10-16(22-17)13-6-2-1-3-7-13/h1-3,6-7,10-12H,4-5,8-9H2
InChIKeySYYCDZUEBNHMFQ-UHFFFAOYSA-N
MW308.40 g/mol
LogP4.91
Rot. Bonds2

About 1-(5-phenylthiophen-2-yl)-5,6,7,8-tetrahydroisochromen-3-one

1-(5-phenylthiophen-2-yl)-5,6,7,8-tetrahydroisochromen-3-one (PubChem CID 171344105) has the molecular formula C19H16O2S and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-(5-phenylthiophen-2-yl)-5,6,7,8-tetrahydroisochromen-3-one.

Molecular Properties

Compound Name1-(5-phenylthiophen-2-yl)-5,6,7,8-tetrahydroisochromen-3-one
PubChem CID171344105
Molecular FormulaC19H16O2S
Molecular Weight308.40 g/mol
Exact Mass308.09
IUPAC Name1-(5-phenylthiophen-2-yl)-5,6,7,8-tetrahydroisochromen-3-one
SMILESO=c1cc2c(c(-c3ccc(-c4ccccc4)s3)o1)CCCC2
InChIInChI=1S/C19H16O2S/c20-18-12-14-8-4-5-9-15(14)19(21-18)17-11-10-16(22-17)13-6-2-1-3-7-13/h1-3,6-7,10-12H,4-5,8-9H2
InChIKeySYYCDZUEBNHMFQ-UHFFFAOYSA-N
XLogP4.91
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-phenylthiophen-2-yl)-5,6,7,8-tetrahydroisochromen-3-one?
The IUPAC name of 1-(5-phenylthiophen-2-yl)-5,6,7,8-tetrahydroisochromen-3-one (CID 171344105) is 1-(5-phenylthiophen-2-yl)-5,6,7,8-tetrahydroisochromen-3-one.
What is the SMILES notation for 1-(5-phenylthiophen-2-yl)-5,6,7,8-tetrahydroisochromen-3-one?
The canonical SMILES for 1-(5-phenylthiophen-2-yl)-5,6,7,8-tetrahydroisochromen-3-one is O=c1cc2c(c(-c3ccc(-c4ccccc4)s3)o1)CCCC2.
What is the InChIKey of 1-(5-phenylthiophen-2-yl)-5,6,7,8-tetrahydroisochromen-3-one?
The InChIKey is SYYCDZUEBNHMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O2S/c20-18-12-14-8-4-5-9-15(14)19(21-18)17-11-10-16(22-17)13-6-2-1-3-7-13/h1-3,6-7,10-12H,4-5,8-9H2.
What are the key properties of 1-(5-phenylthiophen-2-yl)-5,6,7,8-tetrahydroisochromen-3-one?
1-(5-phenylthiophen-2-yl)-5,6,7,8-tetrahydroisochromen-3-one has a molecular weight of 308.40 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenylthiophen-2-yl)-5,6,7,8-tetrahydroisochromen-3-one is sourced from PubChem (CID 171344105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).