5-chloro-2-[(5-chloro-4,6-difluoropyrimidin-2-yl)sulfanylmethylsulfanyl]-4,6-difluoropyrimidine

C9H2Cl2F4N4S2 — CID 126709829

IUPAC5-chloro-2-[(5-chloro-4,6-difluoropyrimidin-2-yl)sulfanylmethylsulfanyl]-4,6-difluoropyrimidine
SMILESFc1nc(SCSc2nc(F)c(Cl)c(F)n2)nc(F)c1Cl
InChIInChI=1S/C9H2Cl2F4N4S2/c10-2-4(12)16-8(17-5(2)13)20-1-21-9-18-6(14)3(11)7(15)19-9/h1H2
InChIKeyTWORJTFGMNBREG-UHFFFAOYSA-N
MW377.18 g/mol
LogP3.97
Rot. Bonds4

About 5-chloro-2-[(5-chloro-4,6-difluoropyrimidin-2-yl)sulfanylmethylsulfanyl]-4,6-difluoropyrimidine

5-chloro-2-[(5-chloro-4,6-difluoropyrimidin-2-yl)sulfanylmethylsulfanyl]-4,6-difluoropyrimidine (PubChem CID 126709829) has the molecular formula C9H2Cl2F4N4S2 and a molecular weight of 377.18 g/mol. Its IUPAC name is 5-chloro-2-[(5-chloro-4,6-difluoropyrimidin-2-yl)sulfanylmethylsulfanyl]-4,6-difluoropyrimidine.

Molecular Properties

Compound Name5-chloro-2-[(5-chloro-4,6-difluoropyrimidin-2-yl)sulfanylmethylsulfanyl]-4,6-difluoropyrimidine
PubChem CID126709829
Molecular FormulaC9H2Cl2F4N4S2
Molecular Weight377.18 g/mol
Exact Mass375.90
IUPAC Name5-chloro-2-[(5-chloro-4,6-difluoropyrimidin-2-yl)sulfanylmethylsulfanyl]-4,6-difluoropyrimidine
SMILESFc1nc(SCSc2nc(F)c(Cl)c(F)n2)nc(F)c1Cl
InChIInChI=1S/C9H2Cl2F4N4S2/c10-2-4(12)16-8(17-5(2)13)20-1-21-9-18-6(14)3(11)7(15)19-9/h1H2
InChIKeyTWORJTFGMNBREG-UHFFFAOYSA-N
XLogP3.97
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.18
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-Chloro-4,6-difluoro-2-methylsulfanylpyrimidine
CID 118554469

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(5-chloro-4,6-difluoropyrimidin-2-yl)sulfanylmethylsulfanyl]-4,6-difluoropyrimidine?
The IUPAC name of 5-chloro-2-[(5-chloro-4,6-difluoropyrimidin-2-yl)sulfanylmethylsulfanyl]-4,6-difluoropyrimidine (CID 126709829) is 5-chloro-2-[(5-chloro-4,6-difluoropyrimidin-2-yl)sulfanylmethylsulfanyl]-4,6-difluoropyrimidine.
What is the SMILES notation for 5-chloro-2-[(5-chloro-4,6-difluoropyrimidin-2-yl)sulfanylmethylsulfanyl]-4,6-difluoropyrimidine?
The canonical SMILES for 5-chloro-2-[(5-chloro-4,6-difluoropyrimidin-2-yl)sulfanylmethylsulfanyl]-4,6-difluoropyrimidine is Fc1nc(SCSc2nc(F)c(Cl)c(F)n2)nc(F)c1Cl.
What is the InChIKey of 5-chloro-2-[(5-chloro-4,6-difluoropyrimidin-2-yl)sulfanylmethylsulfanyl]-4,6-difluoropyrimidine?
The InChIKey is TWORJTFGMNBREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2Cl2F4N4S2/c10-2-4(12)16-8(17-5(2)13)20-1-21-9-18-6(14)3(11)7(15)19-9/h1H2.
What are the key properties of 5-chloro-2-[(5-chloro-4,6-difluoropyrimidin-2-yl)sulfanylmethylsulfanyl]-4,6-difluoropyrimidine?
5-chloro-2-[(5-chloro-4,6-difluoropyrimidin-2-yl)sulfanylmethylsulfanyl]-4,6-difluoropyrimidine has a molecular weight of 377.18 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(5-chloro-4,6-difluoropyrimidin-2-yl)sulfanylmethylsulfanyl]-4,6-difluoropyrimidine is sourced from PubChem (CID 126709829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).