1-methyl-4-[[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]methylsulfonyl]benzene

C18H24O2S — CID 11266702

IUPAC1-methyl-4-[[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]methylsulfonyl]benzene
SMILESC=C(C)[C@H]1CCC(=C)[C@H](CS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C18H24O2S/c1-13(2)16-8-7-15(4)17(11-16)12-21(19,20)18-9-5-14(3)6-10-18/h5-6,9-10,16-17H,1,4,7-8,11-12H2,2-3H3/t16-,17-/m0/s1
InChIKeyPOBHCAHVQTVHEX-IRXDYDNUSA-N
MW304.45 g/mol
LogP4.32
Rot. Bonds4

About 1-methyl-4-[[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]methylsulfonyl]benzene

1-methyl-4-[[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]methylsulfonyl]benzene (PubChem CID 11266702) has the molecular formula C18H24O2S and a molecular weight of 304.45 g/mol. Its IUPAC name is 1-methyl-4-[[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]methylsulfonyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]methylsulfonyl]benzene
PubChem CID11266702
Molecular FormulaC18H24O2S
Molecular Weight304.45 g/mol
Exact Mass304.15
IUPAC Name1-methyl-4-[[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]methylsulfonyl]benzene
SMILESC=C(C)[C@H]1CCC(=C)[C@H](CS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C18H24O2S/c1-13(2)16-8-7-15(4)17(11-16)12-21(19,20)18-9-5-14(3)6-10-18/h5-6,9-10,16-17H,1,4,7-8,11-12H2,2-3H3/t16-,17-/m0/s1
InChIKeyPOBHCAHVQTVHEX-IRXDYDNUSA-N
XLogP4.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.45
LogP ≤ 54.32
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-[(2-methylidenecyclopentyl)methylsulfonyl]benzene
CID 13268798
1-[[4,5-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]cyclohexyl]methylsulfonyl]-4-methylbenzene
CID 135305328
(3R)-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine
CID 134851908
N-[(1S,2S,5R)-2-amino-2-methyl-5-prop-1-en-2-ylcyclohexyl]-4-methylbenzenesulfonamide
CID 102100745
(5S)-1-methyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidin-2-one
CID 57001804
(3S)-3-[(4-methylphenyl)sulfonylmethyl]piperidin-2-one
CID 160872668
2-[2-(4-methylphenyl)sulfonylethyl]cyclopentan-1-one
CID 79576948
1-methyl-4-[[(1R,2R)-2-methylcyclohexyl]methylsulfonyl]benzene
CID 157322194
3-(4-methylphenyl)sulfonylprop-1-en-2-yl acetate
CID 12592297
N-[[(2E)-2-methoxyimino-4-prop-1-en-2-ylcyclohexyl]methyl]-4-methylbenzenesulfonamide
CID 177460840
5-[(4-methylphenyl)sulfonylmethyl]oxolane-2-carbaldehyde
CID 174645352
3-methyl-4-(4-methylphenyl)sulfonylbut-2-en-1-ol
CID 54270848

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]methylsulfonyl]benzene?
The IUPAC name of 1-methyl-4-[[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]methylsulfonyl]benzene (CID 11266702) is 1-methyl-4-[[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]methylsulfonyl]benzene.
What is the SMILES notation for 1-methyl-4-[[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]methylsulfonyl]benzene?
The canonical SMILES for 1-methyl-4-[[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]methylsulfonyl]benzene is C=C(C)[C@H]1CCC(=C)[C@H](CS(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of 1-methyl-4-[[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]methylsulfonyl]benzene?
The InChIKey is POBHCAHVQTVHEX-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H24O2S/c1-13(2)16-8-7-15(4)17(11-16)12-21(19,20)18-9-5-14(3)6-10-18/h5-6,9-10,16-17H,1,4,7-8,11-12H2,2-3H3/t16-,17-/m0/s1.
What are the key properties of 1-methyl-4-[[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]methylsulfonyl]benzene?
1-methyl-4-[[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]methylsulfonyl]benzene has a molecular weight of 304.45 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[(1R,5S)-2-methylidene-5-prop-1-en-2-ylcyclohexyl]methylsulfonyl]benzene is sourced from PubChem (CID 11266702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).