1-methyl-4-[(2-methylidenecyclopentyl)methylsulfonyl]benzene

C14H18O2S — CID 13268798

IUPAC1-methyl-4-[(2-methylidenecyclopentyl)methylsulfonyl]benzene
SMILESC=C1CCCC1CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18O2S/c1-11-6-8-14(9-7-11)17(15,16)10-13-5-3-4-12(13)2/h6-9,13H,2-5,10H2,1H3
InChIKeyWRQHLPBHBXGMBF-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.13
Rot. Bonds3

About 1-methyl-4-[(2-methylidenecyclopentyl)methylsulfonyl]benzene

1-methyl-4-[(2-methylidenecyclopentyl)methylsulfonyl]benzene (PubChem CID 13268798) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 1-methyl-4-[(2-methylidenecyclopentyl)methylsulfonyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[(2-methylidenecyclopentyl)methylsulfonyl]benzene
PubChem CID13268798
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name1-methyl-4-[(2-methylidenecyclopentyl)methylsulfonyl]benzene
SMILESC=C1CCCC1CS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18O2S/c1-11-6-8-14(9-7-11)17(15,16)10-13-5-3-4-12(13)2/h6-9,13H,2-5,10H2,1H3
InChIKeyWRQHLPBHBXGMBF-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]methylsulfonyl]benzene
CID 11266702
2-[2-(4-methylphenyl)sulfonylethyl]cyclopentan-1-one
CID 79576948
(3S)-3-[(4-methylphenyl)sulfonylmethyl]piperidin-2-one
CID 160872668
1-methyl-4-[[(1R,2R)-2-methylcyclohexyl]methylsulfonyl]benzene
CID 157322194
1-[[4,5-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]cyclohexyl]methylsulfonyl]-4-methylbenzene
CID 135305328
1-[[(1S,2R)-2-methoxycyclohexyl]methylsulfonyl]-4-methylbenzene
CID 11781005
(5S)-1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one
CID 57001804
2-[(1S,2R)-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]acetonitrile
CID 131848305
1-[[(1R)-2,2-dichlorocyclopropyl]methylsulfonyl]-4-methylbenzene
CID 748157
(5S)-5-[(4-methylphenyl)sulfonylmethyl]-1-prop-2-enylpyrrolidin-2-one
CID 11437826
2-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid
CID 175772161
1-methyl-4-(2-methylidenecyclopentyl)benzene
CID 166116595

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2-methylidenecyclopentyl)methylsulfonyl]benzene?
The IUPAC name of 1-methyl-4-[(2-methylidenecyclopentyl)methylsulfonyl]benzene (CID 13268798) is 1-methyl-4-[(2-methylidenecyclopentyl)methylsulfonyl]benzene.
What is the SMILES notation for 1-methyl-4-[(2-methylidenecyclopentyl)methylsulfonyl]benzene?
The canonical SMILES for 1-methyl-4-[(2-methylidenecyclopentyl)methylsulfonyl]benzene is C=C1CCCC1CS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[(2-methylidenecyclopentyl)methylsulfonyl]benzene?
The InChIKey is WRQHLPBHBXGMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-11-6-8-14(9-7-11)17(15,16)10-13-5-3-4-12(13)2/h6-9,13H,2-5,10H2,1H3.
What are the key properties of 1-methyl-4-[(2-methylidenecyclopentyl)methylsulfonyl]benzene?
1-methyl-4-[(2-methylidenecyclopentyl)methylsulfonyl]benzene has a molecular weight of 250.36 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2-methylidenecyclopentyl)methylsulfonyl]benzene is sourced from PubChem (CID 13268798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).