2-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]-1-methylimidazole

C13H15ClN2O2S — CID 99833081

IUPAC2-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]-1-methylimidazole
SMILESCOc1ccc(C[S@@](=O)Cc2nccn2C)cc1Cl
InChIInChI=1S/C13H15ClN2O2S/c1-16-6-5-15-13(16)9-19(17)8-10-3-4-12(18-2)11(14)7-10/h3-7H,8-9H2,1-2H3/t19-/m1/s1
InChIKeyCCJFLOFUCFOCAI-LJQANCHMSA-N
MW298.80 g/mol
LogP2.53
Rot. Bonds5

About 2-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]-1-methylimidazole

2-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]-1-methylimidazole (PubChem CID 99833081) has the molecular formula C13H15ClN2O2S and a molecular weight of 298.80 g/mol. Its IUPAC name is 2-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]-1-methylimidazole.

Molecular Properties

Compound Name2-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]-1-methylimidazole
PubChem CID99833081
Molecular FormulaC13H15ClN2O2S
Molecular Weight298.80 g/mol
Exact Mass298.05
IUPAC Name2-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]-1-methylimidazole
SMILESCOc1ccc(C[S@@](=O)Cc2nccn2C)cc1Cl
InChIInChI=1S/C13H15ClN2O2S/c1-16-6-5-15-13(16)9-19(17)8-10-3-4-12(18-2)11(14)7-10/h3-7H,8-9H2,1-2H3/t19-/m1/s1
InChIKeyCCJFLOFUCFOCAI-LJQANCHMSA-N
XLogP2.53
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-1-methoxy-4-(methylsulfinylmethyl)benzene
CID 130611614
3-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]benzonitrile
CID 99795021
[3-chloro-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methanol
CID 114528359
2-(3-chloro-4-methoxyphenyl)-1-methylimidazole
CID 146601290
N-[[3-chloro-4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 63056352
[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]methanamine
CID 60878682
3-chloro-4-[(1-methylimidazol-2-yl)methoxy]aniline
CID 11459043
2-[2-[4-(bromomethyl)-2-chloro-6-methoxyphenoxy]ethyl]-1-methylimidazole
CID 114528422
[3-chloro-5-methoxy-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methanol
CID 114528334
3-[4-(aminomethyl)-2-chlorophenoxy]-1-methylpyrazin-2-one
CID 55155057
2-[2-[2-bromo-4-(chloromethyl)phenoxy]ethyl]-1-methylimidazole
CID 114528456
2-chloro-4-(3-chloropropyl)-1-methoxybenzene
CID 83800842

Frequently Asked Questions

What is the IUPAC name of 2-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]-1-methylimidazole?
The IUPAC name of 2-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]-1-methylimidazole (CID 99833081) is 2-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]-1-methylimidazole.
What is the SMILES notation for 2-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]-1-methylimidazole?
The canonical SMILES for 2-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]-1-methylimidazole is COc1ccc(C[S@@](=O)Cc2nccn2C)cc1Cl.
What is the InChIKey of 2-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]-1-methylimidazole?
The InChIKey is CCJFLOFUCFOCAI-LJQANCHMSA-N. The full InChI is InChI=1S/C13H15ClN2O2S/c1-16-6-5-15-13(16)9-19(17)8-10-3-4-12(18-2)11(14)7-10/h3-7H,8-9H2,1-2H3/t19-/m1/s1.
What are the key properties of 2-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]-1-methylimidazole?
2-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]-1-methylimidazole has a molecular weight of 298.80 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]-1-methylimidazole is sourced from PubChem (CID 99833081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).