1-ethynyl-3-methyl-5-(2-methylsulfonylphenyl)benzene

C16H14O2S — CID 167311901

IUPAC1-ethynyl-3-methyl-5-(2-methylsulfonylphenyl)benzene
SMILESC#Cc1cc(C)cc(-c2ccccc2S(C)(=O)=O)c1
InChIInChI=1S/C16H14O2S/c1-4-13-9-12(2)10-14(11-13)15-7-5-6-8-16(15)19(3,17)18/h1,5-11H,2-3H3
InChIKeyOGRICXZULGURMF-UHFFFAOYSA-N
MW270.35 g/mol
LogP3.05
Rot. Bonds2

About 1-ethynyl-3-methyl-5-(2-methylsulfonylphenyl)benzene

1-ethynyl-3-methyl-5-(2-methylsulfonylphenyl)benzene (PubChem CID 167311901) has the molecular formula C16H14O2S and a molecular weight of 270.35 g/mol. Its IUPAC name is 1-ethynyl-3-methyl-5-(2-methylsulfonylphenyl)benzene.

Molecular Properties

Compound Name1-ethynyl-3-methyl-5-(2-methylsulfonylphenyl)benzene
PubChem CID167311901
Molecular FormulaC16H14O2S
Molecular Weight270.35 g/mol
Exact Mass270.07
IUPAC Name1-ethynyl-3-methyl-5-(2-methylsulfonylphenyl)benzene
SMILESC#Cc1cc(C)cc(-c2ccccc2S(C)(=O)=O)c1
InChIInChI=1S/C16H14O2S/c1-4-13-9-12(2)10-14(11-13)15-7-5-6-8-16(15)19(3,17)18/h1,5-11H,2-3H3
InChIKeyOGRICXZULGURMF-UHFFFAOYSA-N
XLogP3.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-5-(2-methylsulfonylphenyl)benzaldehyde
CID 167311899
1-ethenyl-3-methyl-5-(2-methylsulfonylphenyl)benzene
CID 167311900
4-(2-methylsulfonylphenyl)benzonitrile
CID 22323113
1,2-dichloro-4-(2-methylsulfonylphenyl)benzene
CID 57061474
1-methoxy-2-methyl-4-(2-methylsulfonylphenyl)benzene
CID 58902832
3-(2-methylsulfonylphenyl)furan
CID 173345418
[4-(2-methylsulfonylphenyl)phenyl]methanamine
CID 15551924
2-(3,5-dimethylphenyl)benzaldehyde
CID 61025926
4-[4-(2-methylsulfonylphenyl)phenyl]-4-oxobut-2-enoic acid
CID 163631895
1-ethynyl-3-methyl-5-(3-phenylmethoxyphenyl)benzene
CID 167311917
1,3-dimethyl-5-(2-methylphenyl)benzene
CID 12639839
imino-methyl-oxo-(2-phenylphenyl)-λ6-sulfane
CID 162404688

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-3-methyl-5-(2-methylsulfonylphenyl)benzene?
The IUPAC name of 1-ethynyl-3-methyl-5-(2-methylsulfonylphenyl)benzene (CID 167311901) is 1-ethynyl-3-methyl-5-(2-methylsulfonylphenyl)benzene.
What is the SMILES notation for 1-ethynyl-3-methyl-5-(2-methylsulfonylphenyl)benzene?
The canonical SMILES for 1-ethynyl-3-methyl-5-(2-methylsulfonylphenyl)benzene is C#Cc1cc(C)cc(-c2ccccc2S(C)(=O)=O)c1.
What is the InChIKey of 1-ethynyl-3-methyl-5-(2-methylsulfonylphenyl)benzene?
The InChIKey is OGRICXZULGURMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2S/c1-4-13-9-12(2)10-14(11-13)15-7-5-6-8-16(15)19(3,17)18/h1,5-11H,2-3H3.
What are the key properties of 1-ethynyl-3-methyl-5-(2-methylsulfonylphenyl)benzene?
1-ethynyl-3-methyl-5-(2-methylsulfonylphenyl)benzene has a molecular weight of 270.35 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-3-methyl-5-(2-methylsulfonylphenyl)benzene is sourced from PubChem (CID 167311901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).