4-chloro-6-ethylsulfanyl-2-propan-2-ylpyrimidine

C9H13ClN2S — CID 80951252

IUPAC4-chloro-6-ethylsulfanyl-2-propan-2-ylpyrimidine
SMILESCCSc1cc(Cl)nc(C(C)C)n1
InChIInChI=1S/C9H13ClN2S/c1-4-13-8-5-7(10)11-9(12-8)6(2)3/h5-6H,4H2,1-3H3
InChIKeyPSCVYZJAAIMUIG-UHFFFAOYSA-N
MW216.74 g/mol
LogP3.37
Rot. Bonds3

About 4-chloro-6-ethylsulfanyl-2-propan-2-ylpyrimidine

4-chloro-6-ethylsulfanyl-2-propan-2-ylpyrimidine (PubChem CID 80951252) has the molecular formula C9H13ClN2S and a molecular weight of 216.74 g/mol. Its IUPAC name is 4-chloro-6-ethylsulfanyl-2-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-ethylsulfanyl-2-propan-2-ylpyrimidine
PubChem CID80951252
Molecular FormulaC9H13ClN2S
Molecular Weight216.74 g/mol
Exact Mass216.05
IUPAC Name4-chloro-6-ethylsulfanyl-2-propan-2-ylpyrimidine
SMILESCCSc1cc(Cl)nc(C(C)C)n1
InChIInChI=1S/C9H13ClN2S/c1-4-13-8-5-7(10)11-9(12-8)6(2)3/h5-6H,4H2,1-3H3
InChIKeyPSCVYZJAAIMUIG-UHFFFAOYSA-N
XLogP3.37
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.74
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-ethylsulfanyl-2-propan-2-ylpyrimidine?
The IUPAC name of 4-chloro-6-ethylsulfanyl-2-propan-2-ylpyrimidine (CID 80951252) is 4-chloro-6-ethylsulfanyl-2-propan-2-ylpyrimidine.
What is the SMILES notation for 4-chloro-6-ethylsulfanyl-2-propan-2-ylpyrimidine?
The canonical SMILES for 4-chloro-6-ethylsulfanyl-2-propan-2-ylpyrimidine is CCSc1cc(Cl)nc(C(C)C)n1.
What is the InChIKey of 4-chloro-6-ethylsulfanyl-2-propan-2-ylpyrimidine?
The InChIKey is PSCVYZJAAIMUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2S/c1-4-13-8-5-7(10)11-9(12-8)6(2)3/h5-6H,4H2,1-3H3.
What are the key properties of 4-chloro-6-ethylsulfanyl-2-propan-2-ylpyrimidine?
4-chloro-6-ethylsulfanyl-2-propan-2-ylpyrimidine has a molecular weight of 216.74 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-ethylsulfanyl-2-propan-2-ylpyrimidine is sourced from PubChem (CID 80951252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).