1-(2-methylhex-3-ynyl)-4-methylsulfonylbenzene

C14H18O2S — CID 83926348

IUPAC1-(2-methylhex-3-ynyl)-4-methylsulfonylbenzene
SMILESCCC#CC(C)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H18O2S/c1-4-5-6-12(2)11-13-7-9-14(10-8-13)17(3,15)16/h7-10,12H,4,11H2,1-3H3
InChIKeyDKWUWGBKNLFOID-UHFFFAOYSA-N
MW250.36 g/mol
LogP2.68
Rot. Bonds3

About 1-(2-methylhex-3-ynyl)-4-methylsulfonylbenzene

1-(2-methylhex-3-ynyl)-4-methylsulfonylbenzene (PubChem CID 83926348) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 1-(2-methylhex-3-ynyl)-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-(2-methylhex-3-ynyl)-4-methylsulfonylbenzene
PubChem CID83926348
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name1-(2-methylhex-3-ynyl)-4-methylsulfonylbenzene
SMILESCCC#CC(C)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H18O2S/c1-4-5-6-12(2)11-13-7-9-14(10-8-13)17(3,15)16/h7-10,12H,4,11H2,1-3H3
InChIKeyDKWUWGBKNLFOID-UHFFFAOYSA-N
XLogP2.68
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 52.68
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

(2R)-1-(4-methylsulfonylphenyl)propan-2-amine
CID 12006738
1-[(2S)-3-fluoro-2-methylpropyl]-4-methylsulfonylbenzene
CID 59667829
1-ethyl-4-methylsulfonylbenzene
CID 143759723
2-bromo-3-(4-methylsulfonylphenyl)propanal
CID 57029591
1-(2-methylpent-3-ynyl)-3-methylsulfonylbenzene
CID 83926478
N-ethyl-1-(4-methylsulfonylphenyl)pentan-2-amine
CID 63198265
N-[(4-methylsulfonylphenyl)methyl]butan-2-amine
CID 61068227
1-(4-methylsulfonylphenyl)hexane-3,4-diol
CID 83926391
(3R)-3-amino-4-(4-methylsulfonylphenyl)butanoic acid
CID 96664934
2-methyl-1-(4-methylsulfonylphenyl)propan-2-ol
CID 19066239
methyl (2S)-2-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride
CID 139716321
N-butan-2-yl-2-(4-methylsulfonylphenyl)acetamide
CID 110771263

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylhex-3-ynyl)-4-methylsulfonylbenzene?
The IUPAC name of 1-(2-methylhex-3-ynyl)-4-methylsulfonylbenzene (CID 83926348) is 1-(2-methylhex-3-ynyl)-4-methylsulfonylbenzene.
What is the SMILES notation for 1-(2-methylhex-3-ynyl)-4-methylsulfonylbenzene?
The canonical SMILES for 1-(2-methylhex-3-ynyl)-4-methylsulfonylbenzene is CCC#CC(C)Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-(2-methylhex-3-ynyl)-4-methylsulfonylbenzene?
The InChIKey is DKWUWGBKNLFOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-4-5-6-12(2)11-13-7-9-14(10-8-13)17(3,15)16/h7-10,12H,4,11H2,1-3H3.
What are the key properties of 1-(2-methylhex-3-ynyl)-4-methylsulfonylbenzene?
1-(2-methylhex-3-ynyl)-4-methylsulfonylbenzene has a molecular weight of 250.36 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylhex-3-ynyl)-4-methylsulfonylbenzene is sourced from PubChem (CID 83926348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).