6-(3,4-dihydro-2H-thiochromen-6-yl)pyrimidine-4-carbaldehyde

C14H12N2OS — CID 116857789

IUPAC6-(3,4-dihydro-2H-thiochromen-6-yl)pyrimidine-4-carbaldehyde
SMILESO=Cc1cc(-c2ccc3c(c2)CCCS3)ncn1
InChIInChI=1S/C14H12N2OS/c17-8-12-7-13(16-9-15-12)10-3-4-14-11(6-10)2-1-5-18-14/h3-4,6-9H,1-2,5H2
InChIKeyKGVVXPLONDZKGN-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.99
Rot. Bonds2

About 6-(3,4-dihydro-2H-thiochromen-6-yl)pyrimidine-4-carbaldehyde

6-(3,4-dihydro-2H-thiochromen-6-yl)pyrimidine-4-carbaldehyde (PubChem CID 116857789) has the molecular formula C14H12N2OS and a molecular weight of 256.33 g/mol. Its IUPAC name is 6-(3,4-dihydro-2H-thiochromen-6-yl)pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name6-(3,4-dihydro-2H-thiochromen-6-yl)pyrimidine-4-carbaldehyde
PubChem CID116857789
Molecular FormulaC14H12N2OS
Molecular Weight256.33 g/mol
Exact Mass256.07
IUPAC Name6-(3,4-dihydro-2H-thiochromen-6-yl)pyrimidine-4-carbaldehyde
SMILESO=Cc1cc(-c2ccc3c(c2)CCCS3)ncn1
InChIInChI=1S/C14H12N2OS/c17-8-12-7-13(16-9-15-12)10-3-4-14-11(6-10)2-1-5-18-14/h3-4,6-9H,1-2,5H2
InChIKeyKGVVXPLONDZKGN-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-2H-thiochromen-6-yl)pyrimidine-4-carbaldehyde?
The IUPAC name of 6-(3,4-dihydro-2H-thiochromen-6-yl)pyrimidine-4-carbaldehyde (CID 116857789) is 6-(3,4-dihydro-2H-thiochromen-6-yl)pyrimidine-4-carbaldehyde.
What is the SMILES notation for 6-(3,4-dihydro-2H-thiochromen-6-yl)pyrimidine-4-carbaldehyde?
The canonical SMILES for 6-(3,4-dihydro-2H-thiochromen-6-yl)pyrimidine-4-carbaldehyde is O=Cc1cc(-c2ccc3c(c2)CCCS3)ncn1.
What is the InChIKey of 6-(3,4-dihydro-2H-thiochromen-6-yl)pyrimidine-4-carbaldehyde?
The InChIKey is KGVVXPLONDZKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS/c17-8-12-7-13(16-9-15-12)10-3-4-14-11(6-10)2-1-5-18-14/h3-4,6-9H,1-2,5H2.
What are the key properties of 6-(3,4-dihydro-2H-thiochromen-6-yl)pyrimidine-4-carbaldehyde?
6-(3,4-dihydro-2H-thiochromen-6-yl)pyrimidine-4-carbaldehyde has a molecular weight of 256.33 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-2H-thiochromen-6-yl)pyrimidine-4-carbaldehyde is sourced from PubChem (CID 116857789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).