1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-2,3,3-trimethylbutane

C15H32O3S — CID 157472512

IUPAC1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-2,3,3-trimethylbutane
SMILESCC(CS(=O)(=O)CCCOCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H32O3S/c1-13(15(5,6)7)11-19(16,17)10-8-9-18-12-14(2,3)4/h13H,8-12H2,1-7H3
InChIKeyQWRGHQNDPRTWAP-UHFFFAOYSA-N
MW292.48 g/mol
LogP3.54
Rot. Bonds7

About 1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-2,3,3-trimethylbutane

1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-2,3,3-trimethylbutane (PubChem CID 157472512) has the molecular formula C15H32O3S and a molecular weight of 292.48 g/mol. Its IUPAC name is 1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-2,3,3-trimethylbutane.

Molecular Properties

Compound Name1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-2,3,3-trimethylbutane
PubChem CID157472512
Molecular FormulaC15H32O3S
Molecular Weight292.48 g/mol
Exact Mass292.21
IUPAC Name1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-2,3,3-trimethylbutane
SMILESCC(CS(=O)(=O)CCCOCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C15H32O3S/c1-13(15(5,6)7)11-19(16,17)10-8-9-18-12-14(2,3)4/h13H,8-12H2,1-7H3
InChIKeyQWRGHQNDPRTWAP-UHFFFAOYSA-N
XLogP3.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.48
LogP ≤ 53.54
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-Ethoxy-2-methyl-2-(2-methylpropylsulfonyl)propane
CID 58814916
1-Methoxy-2-methyl-2-(2-methylpropylsulfonyl)propane
CID 58814993
(3S)-3-(2,3-dimethylbutan-2-ylsulfonylmethyl)oxolane
CID 59253196
(3R)-3-(2,3-dimethylbutan-2-ylsulfonylmethyl)oxolane
CID 59267941
3-(2,3-Dimethylbutan-2-ylsulfonylmethyl)oxolane
CID 72262258
3-Methyl-1-(2-propan-2-yloxyethylsulfonyl)butane
CID 78876710
1-[2-[2-(2-Methoxyethoxy)ethoxy]ethylsulfonyl]-3,3-dimethylbutane
CID 88274277
1-(2-Methoxyethylsulfonyl)-3,3-dimethylbutane
CID 88274312
1-[2-[2-(2-Ethoxyethoxy)ethoxy]ethylsulfonyl]-3,3-dimethylbutane
CID 88274319
1-[2-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethylsulfonyl]-3,3-dimethylbutane
CID 88274327
4-Ethoxy-2-methyl-1-methylsulfonylbutane
CID 129313283
1-[3-(2,2-Dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutane
CID 131972630

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-2,3,3-trimethylbutane?
The IUPAC name of 1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-2,3,3-trimethylbutane (CID 157472512) is 1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-2,3,3-trimethylbutane.
What is the SMILES notation for 1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-2,3,3-trimethylbutane?
The canonical SMILES for 1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-2,3,3-trimethylbutane is CC(CS(=O)(=O)CCCOCC(C)(C)C)C(C)(C)C.
What is the InChIKey of 1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-2,3,3-trimethylbutane?
The InChIKey is QWRGHQNDPRTWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O3S/c1-13(15(5,6)7)11-19(16,17)10-8-9-18-12-14(2,3)4/h13H,8-12H2,1-7H3.
What are the key properties of 1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-2,3,3-trimethylbutane?
1-[3-(2,2-dimethylpropoxy)propylsulfonyl]-2,3,3-trimethylbutane has a molecular weight of 292.48 g/mol, XLogP of 3.54, 7 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]-2,3,3-trimethylbutane is sourced from PubChem (CID 157472512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).