ethyl 4-(2-chlorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate

C14H13ClN2O2S2 — CID 1484747

IUPACethyl 4-(2-chlorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Sc1ccccc1Cl
InChIInChI=1S/C14H13ClN2O2S2/c1-3-19-13(18)9-8-16-14(20-2)17-12(9)21-11-7-5-4-6-10(11)15/h4-8H,3H2,1-2H3
InChIKeyZHJOVGGRJFTZQE-UHFFFAOYSA-N
MW340.86 g/mol
LogP4.18
Rot. Bonds5

About ethyl 4-(2-chlorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-(2-chlorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 1484747) has the molecular formula C14H13ClN2O2S2 and a molecular weight of 340.86 g/mol. Its IUPAC name is ethyl 4-(2-chlorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chlorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID1484747
Molecular FormulaC14H13ClN2O2S2
Molecular Weight340.86 g/mol
Exact Mass340.01
IUPAC Nameethyl 4-(2-chlorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1Sc1ccccc1Cl
InChIInChI=1S/C14H13ClN2O2S2/c1-3-19-13(18)9-8-16-14(20-2)17-12(9)21-11-7-5-4-6-10(11)15/h4-8H,3H2,1-2H3
InChIKeyZHJOVGGRJFTZQE-UHFFFAOYSA-N
XLogP4.18
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chlorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2-chlorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate (CID 1484747) is ethyl 4-(2-chlorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-chlorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-chlorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1Sc1ccccc1Cl.
What is the InChIKey of ethyl 4-(2-chlorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is ZHJOVGGRJFTZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S2/c1-3-19-13(18)9-8-16-14(20-2)17-12(9)21-11-7-5-4-6-10(11)15/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 4-(2-chlorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-(2-chlorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 340.86 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chlorophenyl)sulfanyl-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 1484747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).