2-[(3,3-difluorocyclobutyl)methylsulfanyl]pyrimidine

C9H10F2N2S — CID 126793822

IUPAC2-[(3,3-difluorocyclobutyl)methylsulfanyl]pyrimidine
SMILESFC1(F)CC(CSc2ncccn2)C1
InChIInChI=1S/C9H10F2N2S/c10-9(11)4-7(5-9)6-14-8-12-2-1-3-13-8/h1-3,7H,4-6H2
InChIKeyQVTBZUPNNZRXHS-UHFFFAOYSA-N
MW216.26 g/mol
LogP2.61
Rot. Bonds3

About 2-[(3,3-difluorocyclobutyl)methylsulfanyl]pyrimidine

2-[(3,3-difluorocyclobutyl)methylsulfanyl]pyrimidine (PubChem CID 126793822) has the molecular formula C9H10F2N2S and a molecular weight of 216.26 g/mol. Its IUPAC name is 2-[(3,3-difluorocyclobutyl)methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[(3,3-difluorocyclobutyl)methylsulfanyl]pyrimidine
PubChem CID126793822
Molecular FormulaC9H10F2N2S
Molecular Weight216.26 g/mol
Exact Mass216.05
IUPAC Name2-[(3,3-difluorocyclobutyl)methylsulfanyl]pyrimidine
SMILESFC1(F)CC(CSc2ncccn2)C1
InChIInChI=1S/C9H10F2N2S/c10-9(11)4-7(5-9)6-14-8-12-2-1-3-13-8/h1-3,7H,4-6H2
InChIKeyQVTBZUPNNZRXHS-UHFFFAOYSA-N
XLogP2.61
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluorocyclobutyl)methylsulfanyl]pyrimidine?
The IUPAC name of 2-[(3,3-difluorocyclobutyl)methylsulfanyl]pyrimidine (CID 126793822) is 2-[(3,3-difluorocyclobutyl)methylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[(3,3-difluorocyclobutyl)methylsulfanyl]pyrimidine?
The canonical SMILES for 2-[(3,3-difluorocyclobutyl)methylsulfanyl]pyrimidine is FC1(F)CC(CSc2ncccn2)C1.
What is the InChIKey of 2-[(3,3-difluorocyclobutyl)methylsulfanyl]pyrimidine?
The InChIKey is QVTBZUPNNZRXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2S/c10-9(11)4-7(5-9)6-14-8-12-2-1-3-13-8/h1-3,7H,4-6H2.
What are the key properties of 2-[(3,3-difluorocyclobutyl)methylsulfanyl]pyrimidine?
2-[(3,3-difluorocyclobutyl)methylsulfanyl]pyrimidine has a molecular weight of 216.26 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluorocyclobutyl)methylsulfanyl]pyrimidine is sourced from PubChem (CID 126793822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).