4-chloro-2-methylsulfanyl-6-(4-methylsulfonylphenyl)sulfanylpyrimidine

C12H11ClN2O2S3 — CID 80545818

IUPAC4-chloro-2-methylsulfanyl-6-(4-methylsulfonylphenyl)sulfanylpyrimidine
SMILESCSc1nc(Cl)cc(Sc2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C12H11ClN2O2S3/c1-18-12-14-10(13)7-11(15-12)19-8-3-5-9(6-4-8)20(2,16)17/h3-7H,1-2H3
InChIKeyWLUQRCBHMAYVDB-UHFFFAOYSA-N
MW346.89 g/mol
LogP3.41
Rot. Bonds4

About 4-chloro-2-methylsulfanyl-6-(4-methylsulfonylphenyl)sulfanylpyrimidine

4-chloro-2-methylsulfanyl-6-(4-methylsulfonylphenyl)sulfanylpyrimidine (PubChem CID 80545818) has the molecular formula C12H11ClN2O2S3 and a molecular weight of 346.89 g/mol. Its IUPAC name is 4-chloro-2-methylsulfanyl-6-(4-methylsulfonylphenyl)sulfanylpyrimidine.

Molecular Properties

Compound Name4-chloro-2-methylsulfanyl-6-(4-methylsulfonylphenyl)sulfanylpyrimidine
PubChem CID80545818
Molecular FormulaC12H11ClN2O2S3
Molecular Weight346.89 g/mol
Exact Mass345.97
IUPAC Name4-chloro-2-methylsulfanyl-6-(4-methylsulfonylphenyl)sulfanylpyrimidine
SMILESCSc1nc(Cl)cc(Sc2ccc(S(C)(=O)=O)cc2)n1
InChIInChI=1S/C12H11ClN2O2S3/c1-18-12-14-10(13)7-11(15-12)19-8-3-5-9(6-4-8)20(2,16)17/h3-7H,1-2H3
InChIKeyWLUQRCBHMAYVDB-UHFFFAOYSA-N
XLogP3.41
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.89
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-Chlorophenyl)sulfanyl-6-[(4-chlorophenyl)sulfonylmethyl]-2-methylpyrimidine
CID 1479463
(6-((4-Chlorophenyl)sulfanyl)-2-methyl-4-pyrimidinyl)methyl phenyl sulfone
CID 1479464
(6-((2-Chlorophenyl)sulfanyl)-2-methyl-4-pyrimidinyl)methyl phenyl sulfone
CID 1479470
4-Chloro-6-[(4-fluorophenyl)sulfanyl]-2-pyrimidinamine
CID 1484267
2-Amino-4-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-6-methylsulfanylpyrimidine-5-carbonitrile
CID 2032243
4-Pyrimidinamine, 6-chloro-2-(phenylsulfonyl)-
CID 478113
4-Pyrimidinamine, 2-chloro-6-(phenylsulfonyl)-
CID 478114
2-Chloro-4,6-bis[(4-chlorophenyl)sulfanyl]pyrimidine
CID 11133121
2-Bromo-4-chloro-6-phenylsulfanylpyrimidine
CID 102521386
4-(Benzenesulfonylmethyl)-6-chloro-2-methylsulfanyl-pyrimidine
CID 86650818
(6-Chloro-2-methylsulfanylpyrimidin-4-yl)methyl-methylimino-oxo-phenyl-lambda6-sulfane
CID 162396784
(6-Chloro-2-methylsulfanylpyrimidin-4-yl)methyl-imino-oxo-phenyl-lambda6-sulfane
CID 162396786

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methylsulfanyl-6-(4-methylsulfonylphenyl)sulfanylpyrimidine?
The IUPAC name of 4-chloro-2-methylsulfanyl-6-(4-methylsulfonylphenyl)sulfanylpyrimidine (CID 80545818) is 4-chloro-2-methylsulfanyl-6-(4-methylsulfonylphenyl)sulfanylpyrimidine.
What is the SMILES notation for 4-chloro-2-methylsulfanyl-6-(4-methylsulfonylphenyl)sulfanylpyrimidine?
The canonical SMILES for 4-chloro-2-methylsulfanyl-6-(4-methylsulfonylphenyl)sulfanylpyrimidine is CSc1nc(Cl)cc(Sc2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of 4-chloro-2-methylsulfanyl-6-(4-methylsulfonylphenyl)sulfanylpyrimidine?
The InChIKey is WLUQRCBHMAYVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S3/c1-18-12-14-10(13)7-11(15-12)19-8-3-5-9(6-4-8)20(2,16)17/h3-7H,1-2H3.
What are the key properties of 4-chloro-2-methylsulfanyl-6-(4-methylsulfonylphenyl)sulfanylpyrimidine?
4-chloro-2-methylsulfanyl-6-(4-methylsulfonylphenyl)sulfanylpyrimidine has a molecular weight of 346.89 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylsulfanyl-6-(4-methylsulfonylphenyl)sulfanylpyrimidine is sourced from PubChem (CID 80545818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).