1-[(3-chlorophenyl)methylsulfinylmethyl]-2-methylbenzene

C15H15ClOS — CID 51113106

IUPAC1-[(3-chlorophenyl)methylsulfinylmethyl]-2-methylbenzene
SMILESCc1ccccc1CS(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C15H15ClOS/c1-12-5-2-3-7-14(12)11-18(17)10-13-6-4-8-15(16)9-13/h2-9H,10-11H2,1H3
InChIKeyWDJAIWSJSBAJKV-UHFFFAOYSA-N
MW278.80 g/mol
LogP4.10
Rot. Bonds4

About 1-[(3-chlorophenyl)methylsulfinylmethyl]-2-methylbenzene

1-[(3-chlorophenyl)methylsulfinylmethyl]-2-methylbenzene (PubChem CID 51113106) has the molecular formula C15H15ClOS and a molecular weight of 278.80 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methylsulfinylmethyl]-2-methylbenzene.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methylsulfinylmethyl]-2-methylbenzene
PubChem CID51113106
Molecular FormulaC15H15ClOS
Molecular Weight278.80 g/mol
Exact Mass278.05
IUPAC Name1-[(3-chlorophenyl)methylsulfinylmethyl]-2-methylbenzene
SMILESCc1ccccc1CS(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C15H15ClOS/c1-12-5-2-3-7-14(12)11-18(17)10-13-6-4-8-15(16)9-13/h2-9H,10-11H2,1H3
InChIKeyWDJAIWSJSBAJKV-UHFFFAOYSA-N
XLogP4.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.80
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(benzylsulfinylmethyl)-3-chlorobenzene
CID 47022757
[2-fluoro-5-[(2-methylphenyl)methylsulfinylmethyl]phenyl]methanamine
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2-(3-chlorophenyl)-1-(2-methylphenyl)ethanone
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1-methyl-2-(3-phenylpropylsulfinylmethyl)benzene
CID 91641452
1-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-3,5-dimethylbenzene
CID 95329943
N-[(3-chlorophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 78910558
1-[(3-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 4744297
1-chloro-3-[2-(chloromethyl)-3-(2-methylphenyl)propyl]benzene
CID 66048137
2-[(2-methylphenyl)methylsulfinyl]ethanamine
CID 62769461
1-(3-chlorophenyl)-3-(2,6-dimethylphenyl)propane-2-thione
CID 161325475
1-chloro-3-[(2-methylphenyl)sulfanylmethyl]benzene
CID 4176752
1-(3-chlorophenyl)-4-(2-methylphenyl)butan-2-ol
CID 63016247

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methylsulfinylmethyl]-2-methylbenzene?
The IUPAC name of 1-[(3-chlorophenyl)methylsulfinylmethyl]-2-methylbenzene (CID 51113106) is 1-[(3-chlorophenyl)methylsulfinylmethyl]-2-methylbenzene.
What is the SMILES notation for 1-[(3-chlorophenyl)methylsulfinylmethyl]-2-methylbenzene?
The canonical SMILES for 1-[(3-chlorophenyl)methylsulfinylmethyl]-2-methylbenzene is Cc1ccccc1CS(=O)Cc1cccc(Cl)c1.
What is the InChIKey of 1-[(3-chlorophenyl)methylsulfinylmethyl]-2-methylbenzene?
The InChIKey is WDJAIWSJSBAJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClOS/c1-12-5-2-3-7-14(12)11-18(17)10-13-6-4-8-15(16)9-13/h2-9H,10-11H2,1H3.
What are the key properties of 1-[(3-chlorophenyl)methylsulfinylmethyl]-2-methylbenzene?
1-[(3-chlorophenyl)methylsulfinylmethyl]-2-methylbenzene has a molecular weight of 278.80 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methylsulfinylmethyl]-2-methylbenzene is sourced from PubChem (CID 51113106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).