2-(4-methylpyrimidin-2-yl)sulfanyl-2,3-dihydroinden-1-one

C14H12N2OS — CID 54368022

IUPAC2-(4-methylpyrimidin-2-yl)sulfanyl-2,3-dihydroinden-1-one
SMILESCc1ccnc(SC2Cc3ccccc3C2=O)n1
InChIInChI=1S/C14H12N2OS/c1-9-6-7-15-14(16-9)18-12-8-10-4-2-3-5-11(10)13(12)17/h2-7,12H,8H2,1H3
InChIKeyURDPGICXZANEAY-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.68
Rot. Bonds2

About 2-(4-methylpyrimidin-2-yl)sulfanyl-2,3-dihydroinden-1-one

2-(4-methylpyrimidin-2-yl)sulfanyl-2,3-dihydroinden-1-one (PubChem CID 54368022) has the molecular formula C14H12N2OS and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-(4-methylpyrimidin-2-yl)sulfanyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-(4-methylpyrimidin-2-yl)sulfanyl-2,3-dihydroinden-1-one
PubChem CID54368022
Molecular FormulaC14H12N2OS
Molecular Weight256.33 g/mol
Exact Mass256.07
IUPAC Name2-(4-methylpyrimidin-2-yl)sulfanyl-2,3-dihydroinden-1-one
SMILESCc1ccnc(SC2Cc3ccccc3C2=O)n1
InChIInChI=1S/C14H12N2OS/c1-9-6-7-15-14(16-9)18-12-8-10-4-2-3-5-11(10)13(12)17/h2-7,12H,8H2,1H3
InChIKeyURDPGICXZANEAY-UHFFFAOYSA-N
XLogP2.68
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpyrimidin-2-yl)sulfanyl-2,3-dihydroinden-1-one?
The IUPAC name of 2-(4-methylpyrimidin-2-yl)sulfanyl-2,3-dihydroinden-1-one (CID 54368022) is 2-(4-methylpyrimidin-2-yl)sulfanyl-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-(4-methylpyrimidin-2-yl)sulfanyl-2,3-dihydroinden-1-one?
The canonical SMILES for 2-(4-methylpyrimidin-2-yl)sulfanyl-2,3-dihydroinden-1-one is Cc1ccnc(SC2Cc3ccccc3C2=O)n1.
What is the InChIKey of 2-(4-methylpyrimidin-2-yl)sulfanyl-2,3-dihydroinden-1-one?
The InChIKey is URDPGICXZANEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS/c1-9-6-7-15-14(16-9)18-12-8-10-4-2-3-5-11(10)13(12)17/h2-7,12H,8H2,1H3.
What are the key properties of 2-(4-methylpyrimidin-2-yl)sulfanyl-2,3-dihydroinden-1-one?
2-(4-methylpyrimidin-2-yl)sulfanyl-2,3-dihydroinden-1-one has a molecular weight of 256.33 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpyrimidin-2-yl)sulfanyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 54368022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).