4-(benzenesulfonylmethyl)-6-chloro-2-methylsulfanylpyrimidine

C12H11ClN2O2S2 — CID 86650818

IUPAC4-(benzenesulfonylmethyl)-6-chloro-2-methylsulfanylpyrimidine
SMILESCSc1nc(Cl)cc(CS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C12H11ClN2O2S2/c1-18-12-14-9(7-11(13)15-12)8-19(16,17)10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKeyUFYXJUAAMKSFIX-UHFFFAOYSA-N
MW314.82 g/mol
LogP2.83
Rot. Bonds4

About 4-(benzenesulfonylmethyl)-6-chloro-2-methylsulfanylpyrimidine

4-(benzenesulfonylmethyl)-6-chloro-2-methylsulfanylpyrimidine (PubChem CID 86650818) has the molecular formula C12H11ClN2O2S2 and a molecular weight of 314.82 g/mol. Its IUPAC name is 4-(benzenesulfonylmethyl)-6-chloro-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-(benzenesulfonylmethyl)-6-chloro-2-methylsulfanylpyrimidine
PubChem CID86650818
Molecular FormulaC12H11ClN2O2S2
Molecular Weight314.82 g/mol
Exact Mass314.00
IUPAC Name4-(benzenesulfonylmethyl)-6-chloro-2-methylsulfanylpyrimidine
SMILESCSc1nc(Cl)cc(CS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C12H11ClN2O2S2/c1-18-12-14-9(7-11(13)15-12)8-19(16,17)10-5-3-2-4-6-10/h2-7H,8H2,1H3
InChIKeyUFYXJUAAMKSFIX-UHFFFAOYSA-N
XLogP2.83
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Chloro-benzylsulfanyl)-4,6-dimethyl-pyrimidine
CID 685828
4,6-Dimethyl-2-(phenylthio)pyrimidine
CID 723503
(6-((2,4-Dichlorophenyl)sulfanyl)-2-methyl-4-pyrimidinyl)methyl phenyl sulfone
CID 1479471
N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropyl]benzenesulfonamide
CID 4334677
acs.jmedchem.1c00409_ST.259
CID 145961183
2-{[2-(Benzylsulfonyl)ethyl]sulfanyl}-4,6-dimethylpyrimidine
CID 675677
3-(4,6-Dimethylpyrimidin-2-yl)sulfanyl-1-benzothiophene 1,1-dioxide
CID 705143
4-Chloro-2-phenyl-6-[(phenylsulfonyl)methyl]pyrimidine
CID 1471761
(6-Chloro-2-methyl-4-pyrimidinyl)methyl 4-chlorophenyl sulfone
CID 1476657
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

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonylmethyl)-6-chloro-2-methylsulfanylpyrimidine?
The IUPAC name of 4-(benzenesulfonylmethyl)-6-chloro-2-methylsulfanylpyrimidine (CID 86650818) is 4-(benzenesulfonylmethyl)-6-chloro-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-(benzenesulfonylmethyl)-6-chloro-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-(benzenesulfonylmethyl)-6-chloro-2-methylsulfanylpyrimidine is CSc1nc(Cl)cc(CS(=O)(=O)c2ccccc2)n1.
What is the InChIKey of 4-(benzenesulfonylmethyl)-6-chloro-2-methylsulfanylpyrimidine?
The InChIKey is UFYXJUAAMKSFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S2/c1-18-12-14-9(7-11(13)15-12)8-19(16,17)10-5-3-2-4-6-10/h2-7H,8H2,1H3.
What are the key properties of 4-(benzenesulfonylmethyl)-6-chloro-2-methylsulfanylpyrimidine?
4-(benzenesulfonylmethyl)-6-chloro-2-methylsulfanylpyrimidine has a molecular weight of 314.82 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonylmethyl)-6-chloro-2-methylsulfanylpyrimidine is sourced from PubChem (CID 86650818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).