[1-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]cyclopentyl]benzene

C20H32O3S — CID 159619544

IUPAC[1-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]cyclopentyl]benzene
SMILESCC(C)(C)COCCCS(=O)(=O)CC1(c2ccccc2)CCCC1
InChIInChI=1S/C20H32O3S/c1-19(2,3)16-23-14-9-15-24(21,22)17-20(12-7-8-13-20)18-10-5-4-6-11-18/h4-6,10-11H,7-9,12-17H2,1-3H3
InChIKeyVSKRTSQERCTEOC-UHFFFAOYSA-N
MW352.54 g/mol
LogP4.37
Rot. Bonds8

About [1-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]cyclopentyl]benzene

[1-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]cyclopentyl]benzene (PubChem CID 159619544) has the molecular formula C20H32O3S and a molecular weight of 352.54 g/mol. Its IUPAC name is [1-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]cyclopentyl]benzene.

Molecular Properties

Compound Name[1-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]cyclopentyl]benzene
PubChem CID159619544
Molecular FormulaC20H32O3S
Molecular Weight352.54 g/mol
Exact Mass352.21
IUPAC Name[1-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]cyclopentyl]benzene
SMILESCC(C)(C)COCCCS(=O)(=O)CC1(c2ccccc2)CCCC1
InChIInChI=1S/C20H32O3S/c1-19(2,3)16-23-14-9-15-24(21,22)17-20(12-7-8-13-20)18-10-5-4-6-11-18/h4-6,10-11H,7-9,12-17H2,1-3H3
InChIKeyVSKRTSQERCTEOC-UHFFFAOYSA-N
XLogP4.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.54
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-[[(Z)-6,6-dimethylhept-3-enyl]sulfonylmethyl]cyclopropyl]benzene
CID 158647158
N-benzyl-3-(2,2-dimethylpropoxy)-N-(2,2-dimethylpropyl)propane-1-sulfonamide
CID 146353301
(1-phenylcyclopropyl)methanesulfonamide
CID 112639905
2-methyl-N-[(1-phenylcyclopentyl)methyl]propan-2-amine
CID 55091317
N-[(1-phenylcyclopentyl)methyl]methanesulfonamide
CID 47016388
1-[5-[[1-[3-(2,2-dimethylpropoxy)phenyl]cyclopropyl]methylsulfonyl]pentyl]-1,3-diazinane-2,4-dione
CID 148834084
4-ethylsulfonyl-1-(1-phenylcyclopropyl)butan-1-ol
CID 65095235
(1-butylcyclobutyl)benzene
CID 57200184
(1-phenylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 14936071
[1-(3-cyclopentylpropyl)cyclohexyl]benzene;ethane;molecular hydrogen
CID 143979450
4-(2,2-dimethylpropoxy)butylsulfanylbenzene
CID 164788851
1-[(2S)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]-4-fluorobenzene
CID 158851348

Frequently Asked Questions

What is the IUPAC name of [1-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]cyclopentyl]benzene?
The IUPAC name of [1-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]cyclopentyl]benzene (CID 159619544) is [1-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]cyclopentyl]benzene.
What is the SMILES notation for [1-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]cyclopentyl]benzene?
The canonical SMILES for [1-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]cyclopentyl]benzene is CC(C)(C)COCCCS(=O)(=O)CC1(c2ccccc2)CCCC1.
What is the InChIKey of [1-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]cyclopentyl]benzene?
The InChIKey is VSKRTSQERCTEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3S/c1-19(2,3)16-23-14-9-15-24(21,22)17-20(12-7-8-13-20)18-10-5-4-6-11-18/h4-6,10-11H,7-9,12-17H2,1-3H3.
What are the key properties of [1-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]cyclopentyl]benzene?
[1-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]cyclopentyl]benzene has a molecular weight of 352.54 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]cyclopentyl]benzene is sourced from PubChem (CID 159619544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).