4-(pyrimidin-2-ylmethylsulfanyl)naphthalen-1-ol

C15H12N2OS — CID 112596012

IUPAC4-(pyrimidin-2-ylmethylsulfanyl)naphthalen-1-ol
SMILESOc1ccc(SCc2ncccn2)c2ccccc12
InChIInChI=1S/C15H12N2OS/c18-13-6-7-14(12-5-2-1-4-11(12)13)19-10-15-16-8-3-9-17-15/h1-9,18H,10H2
InChIKeyIMVQWVZBSMSQSW-UHFFFAOYSA-N
MW268.34 g/mol
LogP3.63
Rot. Bonds3

About 4-(pyrimidin-2-ylmethylsulfanyl)naphthalen-1-ol

4-(pyrimidin-2-ylmethylsulfanyl)naphthalen-1-ol (PubChem CID 112596012) has the molecular formula C15H12N2OS and a molecular weight of 268.34 g/mol. Its IUPAC name is 4-(pyrimidin-2-ylmethylsulfanyl)naphthalen-1-ol.

Molecular Properties

Compound Name4-(pyrimidin-2-ylmethylsulfanyl)naphthalen-1-ol
PubChem CID112596012
Molecular FormulaC15H12N2OS
Molecular Weight268.34 g/mol
Exact Mass268.07
IUPAC Name4-(pyrimidin-2-ylmethylsulfanyl)naphthalen-1-ol
SMILESOc1ccc(SCc2ncccn2)c2ccccc12
InChIInChI=1S/C15H12N2OS/c18-13-6-7-14(12-5-2-1-4-11(12)13)19-10-15-16-8-3-9-17-15/h1-9,18H,10H2
InChIKeyIMVQWVZBSMSQSW-UHFFFAOYSA-N
XLogP3.63
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(pyrimidin-2-ylmethylsulfanyl)naphthalen-1-ol?
The IUPAC name of 4-(pyrimidin-2-ylmethylsulfanyl)naphthalen-1-ol (CID 112596012) is 4-(pyrimidin-2-ylmethylsulfanyl)naphthalen-1-ol.
What is the SMILES notation for 4-(pyrimidin-2-ylmethylsulfanyl)naphthalen-1-ol?
The canonical SMILES for 4-(pyrimidin-2-ylmethylsulfanyl)naphthalen-1-ol is Oc1ccc(SCc2ncccn2)c2ccccc12.
What is the InChIKey of 4-(pyrimidin-2-ylmethylsulfanyl)naphthalen-1-ol?
The InChIKey is IMVQWVZBSMSQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS/c18-13-6-7-14(12-5-2-1-4-11(12)13)19-10-15-16-8-3-9-17-15/h1-9,18H,10H2.
What are the key properties of 4-(pyrimidin-2-ylmethylsulfanyl)naphthalen-1-ol?
4-(pyrimidin-2-ylmethylsulfanyl)naphthalen-1-ol has a molecular weight of 268.34 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrimidin-2-ylmethylsulfanyl)naphthalen-1-ol is sourced from PubChem (CID 112596012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).