4-[2-(methylsulfanylmethyl)phenyl]pyrimidine

C12H12N2S — CID 174847327

IUPAC4-[2-(methylsulfanylmethyl)phenyl]pyrimidine
SMILESCSCc1ccccc1-c1ccncn1
InChIInChI=1S/C12H12N2S/c1-15-8-10-4-2-3-5-11(10)12-6-7-13-9-14-12/h2-7,9H,8H2,1H3
InChIKeyFJIRQGSOBBKIDZ-UHFFFAOYSA-N
MW216.31 g/mol
LogP3.01
Rot. Bonds3

About 4-[2-(methylsulfanylmethyl)phenyl]pyrimidine

4-[2-(methylsulfanylmethyl)phenyl]pyrimidine (PubChem CID 174847327) has the molecular formula C12H12N2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 4-[2-(methylsulfanylmethyl)phenyl]pyrimidine.

Molecular Properties

Compound Name4-[2-(methylsulfanylmethyl)phenyl]pyrimidine
PubChem CID174847327
Molecular FormulaC12H12N2S
Molecular Weight216.31 g/mol
Exact Mass216.07
IUPAC Name4-[2-(methylsulfanylmethyl)phenyl]pyrimidine
SMILESCSCc1ccccc1-c1ccncn1
InChIInChI=1S/C12H12N2S/c1-15-8-10-4-2-3-5-11(10)12-6-7-13-9-14-12/h2-7,9H,8H2,1H3
InChIKeyFJIRQGSOBBKIDZ-UHFFFAOYSA-N
XLogP3.01
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 317238
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CID 817541
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CID 12450582
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CID 65666
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CID 10332554
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CID 90253396
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CID 915660
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CID 3474733

Frequently Asked Questions

What is the IUPAC name of 4-[2-(methylsulfanylmethyl)phenyl]pyrimidine?
The IUPAC name of 4-[2-(methylsulfanylmethyl)phenyl]pyrimidine (CID 174847327) is 4-[2-(methylsulfanylmethyl)phenyl]pyrimidine.
What is the SMILES notation for 4-[2-(methylsulfanylmethyl)phenyl]pyrimidine?
The canonical SMILES for 4-[2-(methylsulfanylmethyl)phenyl]pyrimidine is CSCc1ccccc1-c1ccncn1.
What is the InChIKey of 4-[2-(methylsulfanylmethyl)phenyl]pyrimidine?
The InChIKey is FJIRQGSOBBKIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S/c1-15-8-10-4-2-3-5-11(10)12-6-7-13-9-14-12/h2-7,9H,8H2,1H3.
What are the key properties of 4-[2-(methylsulfanylmethyl)phenyl]pyrimidine?
4-[2-(methylsulfanylmethyl)phenyl]pyrimidine has a molecular weight of 216.31 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methylsulfanylmethyl)phenyl]pyrimidine is sourced from PubChem (CID 174847327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).