[1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]cyclopropane

C17H34O3S — CID 158851344

IUPAC[1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]cyclopropane
SMILESCC(C)(C)COCCCS(=O)(=O)CC(C1CC1)C(C)(C)C
InChIInChI=1S/C17H34O3S/c1-16(2,3)13-20-10-7-11-21(18,19)12-15(14-8-9-14)17(4,5)6/h14-15H,7-13H2,1-6H3
InChIKeyOLHMPLVFLOOVJR-UHFFFAOYSA-N
MW318.52 g/mol
LogP3.93
Rot. Bonds8

About [1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]cyclopropane

[1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]cyclopropane (PubChem CID 158851344) has the molecular formula C17H34O3S and a molecular weight of 318.52 g/mol. Its IUPAC name is [1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]cyclopropane.

Molecular Properties

Compound Name[1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]cyclopropane
PubChem CID158851344
Molecular FormulaC17H34O3S
Molecular Weight318.52 g/mol
Exact Mass318.22
IUPAC Name[1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]cyclopropane
SMILESCC(C)(C)COCCCS(=O)(=O)CC(C1CC1)C(C)(C)C
InChIInChI=1S/C17H34O3S/c1-16(2,3)13-20-10-7-11-21(18,19)12-15(14-8-9-14)17(4,5)6/h14-15H,7-13H2,1-6H3
InChIKeyOLHMPLVFLOOVJR-UHFFFAOYSA-N
XLogP3.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.52
LogP ≤ 53.93
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-Methoxy-2,3,3-trimethylbutane;2,3,3-trimethyl-1-methylsulfonylbutane;2,2,3-trimethylpentane
CID 157169486
1-[3-(2,2-Dimethylpropoxy)propylsulfonyl]-2,3,3-trimethylbutane
CID 157472512
1-Tert-butyl-1-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]cyclopentane
CID 157266587
1-Tert-butyl-3-(3-methoxypropylsulfonylmethyl)cyclobutane
CID 157619369
[(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]cyclopropane
CID 158534059
1-(Tert-butylsulfonylmethyl)-1-[3-(2,2-dimethylpropoxy)propyl]cyclopropane
CID 158552808
3-[3-(2,2-Dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane
CID 158851341
(3R)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2-dimethylpentane
CID 158851342
1-[3-(2,2-Dimethylpropoxy)propylsulfonyl]-2,2,3,3-tetramethylbutane
CID 158851343
3-[3-(2,2-Dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane
CID 158851346
(3S)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane
CID 158851347
(2R)-1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-2,3,3-trimethylbutane
CID 158872259

Frequently Asked Questions

What is the IUPAC name of [1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]cyclopropane?
The IUPAC name of [1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]cyclopropane (CID 158851344) is [1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]cyclopropane.
What is the SMILES notation for [1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]cyclopropane?
The canonical SMILES for [1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]cyclopropane is CC(C)(C)COCCCS(=O)(=O)CC(C1CC1)C(C)(C)C.
What is the InChIKey of [1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]cyclopropane?
The InChIKey is OLHMPLVFLOOVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O3S/c1-16(2,3)13-20-10-7-11-21(18,19)12-15(14-8-9-14)17(4,5)6/h14-15H,7-13H2,1-6H3.
What are the key properties of [1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]cyclopropane?
[1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutan-2-yl]cyclopropane has a molecular weight of 318.52 g/mol, XLogP of 3.93, 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)propylsulfonyl]-3,3-dimethylbutan-2-yl]cyclopropane is sourced from PubChem (CID 158851344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).