2-chloro-5-fluoro-4,6-bis(phenylsulfanyl)pyrimidine

C16H10ClFN2S2 — CID 87209977

IUPAC2-chloro-5-fluoro-4,6-bis(phenylsulfanyl)pyrimidine
SMILESFc1c(Sc2ccccc2)nc(Cl)nc1Sc1ccccc1
InChIInChI=1S/C16H10ClFN2S2/c17-16-19-14(21-11-7-3-1-4-8-11)13(18)15(20-16)22-12-9-5-2-6-10-12/h1-10H
InChIKeyMDHPBTDDMPXMAH-UHFFFAOYSA-N
MW348.86 g/mol
LogP5.57
Rot. Bonds4

About 2-chloro-5-fluoro-4,6-bis(phenylsulfanyl)pyrimidine

2-chloro-5-fluoro-4,6-bis(phenylsulfanyl)pyrimidine (PubChem CID 87209977) has the molecular formula C16H10ClFN2S2 and a molecular weight of 348.86 g/mol. Its IUPAC name is 2-chloro-5-fluoro-4,6-bis(phenylsulfanyl)pyrimidine.

Molecular Properties

Compound Name2-chloro-5-fluoro-4,6-bis(phenylsulfanyl)pyrimidine
PubChem CID87209977
Molecular FormulaC16H10ClFN2S2
Molecular Weight348.86 g/mol
Exact Mass348.00
IUPAC Name2-chloro-5-fluoro-4,6-bis(phenylsulfanyl)pyrimidine
SMILESFc1c(Sc2ccccc2)nc(Cl)nc1Sc1ccccc1
InChIInChI=1S/C16H10ClFN2S2/c17-16-19-14(21-11-7-3-1-4-8-11)13(18)15(20-16)22-12-9-5-2-6-10-12/h1-10H
InChIKeyMDHPBTDDMPXMAH-UHFFFAOYSA-N
XLogP5.57
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.86
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-4,6-bis(phenylsulfanyl)pyrimidine?
The IUPAC name of 2-chloro-5-fluoro-4,6-bis(phenylsulfanyl)pyrimidine (CID 87209977) is 2-chloro-5-fluoro-4,6-bis(phenylsulfanyl)pyrimidine.
What is the SMILES notation for 2-chloro-5-fluoro-4,6-bis(phenylsulfanyl)pyrimidine?
The canonical SMILES for 2-chloro-5-fluoro-4,6-bis(phenylsulfanyl)pyrimidine is Fc1c(Sc2ccccc2)nc(Cl)nc1Sc1ccccc1.
What is the InChIKey of 2-chloro-5-fluoro-4,6-bis(phenylsulfanyl)pyrimidine?
The InChIKey is MDHPBTDDMPXMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN2S2/c17-16-19-14(21-11-7-3-1-4-8-11)13(18)15(20-16)22-12-9-5-2-6-10-12/h1-10H.
What are the key properties of 2-chloro-5-fluoro-4,6-bis(phenylsulfanyl)pyrimidine?
2-chloro-5-fluoro-4,6-bis(phenylsulfanyl)pyrimidine has a molecular weight of 348.86 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-4,6-bis(phenylsulfanyl)pyrimidine is sourced from PubChem (CID 87209977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).