[1-[[(Z)-6,6-dimethylhept-3-enyl]sulfonylmethyl]cyclopropyl]benzene

C19H28O2S — CID 158647158

IUPAC[1-[[(Z)-6,6-dimethylhept-3-enyl]sulfonylmethyl]cyclopropyl]benzene
SMILESCC(C)(C)C/C=C\CCS(=O)(=O)CC1(c2ccccc2)CC1
InChIInChI=1S/C19H28O2S/c1-18(2,3)12-8-5-9-15-22(20,21)16-19(13-14-19)17-10-6-4-7-11-17/h4-8,10-11H,9,12-16H2,1-3H3/b8-5-
InChIKeyQCMRJRICYFJHTJ-YVMONPNESA-N
MW320.50 g/mol
LogP4.52
Rot. Bonds7

About [1-[[(Z)-6,6-dimethylhept-3-enyl]sulfonylmethyl]cyclopropyl]benzene

[1-[[(Z)-6,6-dimethylhept-3-enyl]sulfonylmethyl]cyclopropyl]benzene (PubChem CID 158647158) has the molecular formula C19H28O2S and a molecular weight of 320.50 g/mol. Its IUPAC name is [1-[[(Z)-6,6-dimethylhept-3-enyl]sulfonylmethyl]cyclopropyl]benzene.

Molecular Properties

Compound Name[1-[[(Z)-6,6-dimethylhept-3-enyl]sulfonylmethyl]cyclopropyl]benzene
PubChem CID158647158
Molecular FormulaC19H28O2S
Molecular Weight320.50 g/mol
Exact Mass320.18
IUPAC Name[1-[[(Z)-6,6-dimethylhept-3-enyl]sulfonylmethyl]cyclopropyl]benzene
SMILESCC(C)(C)C/C=C\CCS(=O)(=O)CC1(c2ccccc2)CC1
InChIInChI=1S/C19H28O2S/c1-18(2,3)12-8-5-9-15-22(20,21)16-19(13-14-19)17-10-6-4-7-11-17/h4-8,10-11H,9,12-16H2,1-3H3/b8-5-
InChIKeyQCMRJRICYFJHTJ-YVMONPNESA-N
XLogP4.52
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 54.52
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

alpha-(Methylsulphonyl)toluene
CID 76562
1-Tert-butyl-4-(ethenesulfonyl)benzene
CID 879322
Benzene, [(hexylsulfinyl)methyl]-
CID 2249213
5-Tert-butyl-2-(4-iodophenyl)-2-methyl-1,3-dithiane 1,1,3,3-tetraoxide
CID 10389327
4-Phenyl-2,3-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 12661232
3-Phenyl-2,3-dihydrothiophene 1,1-dioxide
CID 282950
3-Phenyltetrahydrothiophene 1,1-dioxide
CID 313894
5-Tert-butyl-2-phenyl-1,3-dithiane 1,1,3,3-tetraoxide
CID 44278702
4-(Tert-butyl)-1-[(tert-butyl)sulfonyl]benzene
CID 726432
Benzyl octyl sulfoxide
CID 15632681
2-(4-ethylphenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
CID 9861140
Sulfone, benzyl dodecyl
CID 3052393

Frequently Asked Questions

What is the IUPAC name of [1-[[(Z)-6,6-dimethylhept-3-enyl]sulfonylmethyl]cyclopropyl]benzene?
The IUPAC name of [1-[[(Z)-6,6-dimethylhept-3-enyl]sulfonylmethyl]cyclopropyl]benzene (CID 158647158) is [1-[[(Z)-6,6-dimethylhept-3-enyl]sulfonylmethyl]cyclopropyl]benzene.
What is the SMILES notation for [1-[[(Z)-6,6-dimethylhept-3-enyl]sulfonylmethyl]cyclopropyl]benzene?
The canonical SMILES for [1-[[(Z)-6,6-dimethylhept-3-enyl]sulfonylmethyl]cyclopropyl]benzene is CC(C)(C)C/C=C\CCS(=O)(=O)CC1(c2ccccc2)CC1.
What is the InChIKey of [1-[[(Z)-6,6-dimethylhept-3-enyl]sulfonylmethyl]cyclopropyl]benzene?
The InChIKey is QCMRJRICYFJHTJ-YVMONPNESA-N. The full InChI is InChI=1S/C19H28O2S/c1-18(2,3)12-8-5-9-15-22(20,21)16-19(13-14-19)17-10-6-4-7-11-17/h4-8,10-11H,9,12-16H2,1-3H3/b8-5-.
What are the key properties of [1-[[(Z)-6,6-dimethylhept-3-enyl]sulfonylmethyl]cyclopropyl]benzene?
[1-[[(Z)-6,6-dimethylhept-3-enyl]sulfonylmethyl]cyclopropyl]benzene has a molecular weight of 320.50 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(Z)-6,6-dimethylhept-3-enyl]sulfonylmethyl]cyclopropyl]benzene is sourced from PubChem (CID 158647158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).