1-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-3,5-dimethylbenzene

C16H17ClOS — CID 95329943

IUPAC1-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-3,5-dimethylbenzene
SMILESCc1cc(C)cc(C[S@@](=O)Cc2ccccc2Cl)c1
InChIInChI=1S/C16H17ClOS/c1-12-7-13(2)9-14(8-12)10-19(18)11-15-5-3-4-6-16(15)17/h3-9H,10-11H2,1-2H3/t19-/m1/s1
InChIKeyBIJRKKKGQYGWMQ-LJQANCHMSA-N
MW292.83 g/mol
LogP4.41
Rot. Bonds4

About 1-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-3,5-dimethylbenzene

1-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-3,5-dimethylbenzene (PubChem CID 95329943) has the molecular formula C16H17ClOS and a molecular weight of 292.83 g/mol. Its IUPAC name is 1-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-3,5-dimethylbenzene
PubChem CID95329943
Molecular FormulaC16H17ClOS
Molecular Weight292.83 g/mol
Exact Mass292.07
IUPAC Name1-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-3,5-dimethylbenzene
SMILESCc1cc(C)cc(C[S@@](=O)Cc2ccccc2Cl)c1
InChIInChI=1S/C16H17ClOS/c1-12-7-13(2)9-14(8-12)10-19(18)11-15-5-3-4-6-16(15)17/h3-9H,10-11H2,1-2H3/t19-/m1/s1
InChIKeyBIJRKKKGQYGWMQ-LJQANCHMSA-N
XLogP4.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.83
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-chloro-3-[(3-methylphenyl)methylsulfinylmethyl]aniline
CID 55113075
3-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-5-methyl-1,2-oxazole
CID 95593609
1-[(4-chlorophenyl)methylsulfinylmethyl]-2-methylbenzene
CID 47022745
1-[(3-chlorophenyl)methylsulfinylmethyl]-2-methylbenzene
CID 51113106
2-[(2-chlorophenyl)methylsulfinyl]-1-(2,4-dimethylphenyl)ethanamine
CID 103290458
methyl 2-[(2-chlorophenyl)methylsulfinylmethyl]benzoate
CID 103289225
5-[[(S)-(2-chlorophenyl)methylsulfinyl]methyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 94820997
3-[(2-chlorophenyl)methylsulfinylmethyl]-2-fluoroaniline
CID 107350497
4-[(2-chlorophenyl)methylsulfinyl]butan-1-amine
CID 103291326
3-[(2-chlorophenyl)methylsulfinylmethyl]-4-methoxybenzonitrile
CID 103291275
3-[(2-chlorophenyl)methylsulfinyl]-N-propan-2-ylpropan-1-amine
CID 103290393
2-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-1-methoxy-4-nitrobenzene
CID 99833053

Frequently Asked Questions

What is the IUPAC name of 1-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-3,5-dimethylbenzene?
The IUPAC name of 1-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-3,5-dimethylbenzene (CID 95329943) is 1-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-3,5-dimethylbenzene.
What is the SMILES notation for 1-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-3,5-dimethylbenzene?
The canonical SMILES for 1-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-3,5-dimethylbenzene is Cc1cc(C)cc(C[S@@](=O)Cc2ccccc2Cl)c1.
What is the InChIKey of 1-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-3,5-dimethylbenzene?
The InChIKey is BIJRKKKGQYGWMQ-LJQANCHMSA-N. The full InChI is InChI=1S/C16H17ClOS/c1-12-7-13(2)9-14(8-12)10-19(18)11-15-5-3-4-6-16(15)17/h3-9H,10-11H2,1-2H3/t19-/m1/s1.
What are the key properties of 1-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-3,5-dimethylbenzene?
1-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-3,5-dimethylbenzene has a molecular weight of 292.83 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-3,5-dimethylbenzene is sourced from PubChem (CID 95329943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).