(3R)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane

C17H36O3S — CID 158872260

IUPAC(3R)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane
SMILESCC(C)[C@@H](CS(=O)(=O)CCCOCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H36O3S/c1-14(2)15(17(6,7)8)12-21(18,19)11-9-10-20-13-16(3,4)5/h14-15H,9-13H2,1-8H3/t15-/m1/s1
InChIKeyKOLMTRFDOWAPSH-OAHLLOKOSA-N
MW320.54 g/mol
LogP4.17
Rot. Bonds8

About (3R)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane

(3R)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane (PubChem CID 158872260) has the molecular formula C17H36O3S and a molecular weight of 320.54 g/mol. Its IUPAC name is (3R)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane.

Molecular Properties

Compound Name(3R)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane
PubChem CID158872260
Molecular FormulaC17H36O3S
Molecular Weight320.54 g/mol
Exact Mass320.24
IUPAC Name(3R)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane
SMILESCC(C)[C@@H](CS(=O)(=O)CCCOCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H36O3S/c1-14(2)15(17(6,7)8)12-21(18,19)11-9-10-20-13-16(3,4)5/h14-15H,9-13H2,1-8H3/t15-/m1/s1
InChIKeyKOLMTRFDOWAPSH-OAHLLOKOSA-N
XLogP4.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.54
LogP ≤ 54.17
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

4-(2,3-Dimethylbutan-2-ylsulfonylmethyl)-4-methyloxane
CID 58042674
4-(2,3,3-Trimethylbutan-2-ylsulfonylmethyl)oxane
CID 59253222
(3S)-3-[2-(2,3,3-trimethylbutan-2-ylsulfonyl)ethyl]oxolane
CID 59253296
3-Ethyl-2-(3-ethyl-3,4-dimethylpentan-2-yl)sulfonyl-3,4-dimethylpentane
CID 141263746
2,3,3-Trimethyl-4-(3,3,4-trimethylpentan-2-ylsulfonyl)pentane
CID 141263754
4-Tert-butyloxane;4-tert-butylthiane 1,1-dioxide
CID 157062529
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-butylsulfonyl-5-(2,2-dimethylpropoxy)-2,2-dimethylpentane
CID 157472516
2,4-Dimethylpentane;2,3-dimethyl-2-propan-2-yloxybutane;2,3-dimethyl-2-propan-2-ylsulfanylbutane;2-propan-2-yloxypropane;2-propan-2-ylsulfanylpropane;2-propan-2-ylsulfinylpropane;2-propan-2-ylsulfonylpropane;2,3,3,4-tetramethylpentane
CID 160113839
1-Tert-butyl-1-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]cyclopentane
CID 157266587
1-Tert-butyl-3-(3-methoxypropylsulfonylmethyl)cyclobutane
CID 157619369

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane?
The IUPAC name of (3R)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane (CID 158872260) is (3R)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane.
What is the SMILES notation for (3R)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane?
The canonical SMILES for (3R)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane is CC(C)[C@@H](CS(=O)(=O)CCCOCC(C)(C)C)C(C)(C)C.
What is the InChIKey of (3R)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane?
The InChIKey is KOLMTRFDOWAPSH-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H36O3S/c1-14(2)15(17(6,7)8)12-21(18,19)11-9-10-20-13-16(3,4)5/h14-15H,9-13H2,1-8H3/t15-/m1/s1.
What are the key properties of (3R)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane?
(3R)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane has a molecular weight of 320.54 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-2,2,4-trimethylpentane is sourced from PubChem (CID 158872260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).