3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-3-ethyl-2,2-dimethylpentane

C18H38O3S — CID 158872263

IUPAC3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-3-ethyl-2,2-dimethylpentane
SMILESCCC(CC)(CS(=O)(=O)CCCOCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H38O3S/c1-9-18(10-2,17(6,7)8)15-22(19,20)13-11-12-21-14-16(3,4)5/h9-15H2,1-8H3
InChIKeyKIKYELISPUPWOQ-UHFFFAOYSA-N
MW334.57 g/mol
LogP4.71
Rot. Bonds9

About 3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-3-ethyl-2,2-dimethylpentane

3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-3-ethyl-2,2-dimethylpentane (PubChem CID 158872263) has the molecular formula C18H38O3S and a molecular weight of 334.57 g/mol. Its IUPAC name is 3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-3-ethyl-2,2-dimethylpentane.

Molecular Properties

Compound Name3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-3-ethyl-2,2-dimethylpentane
PubChem CID158872263
Molecular FormulaC18H38O3S
Molecular Weight334.57 g/mol
Exact Mass334.25
IUPAC Name3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-3-ethyl-2,2-dimethylpentane
SMILESCCC(CC)(CS(=O)(=O)CCCOCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C18H38O3S/c1-9-18(10-2,17(6,7)8)15-22(19,20)13-11-12-21-14-16(3,4)5/h9-15H2,1-8H3
InChIKeyKIKYELISPUPWOQ-UHFFFAOYSA-N
XLogP4.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.57
LogP ≤ 54.71
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-Methyl-4-(2,3,3-trimethylbutan-2-ylsulfonylmethyl)oxane
CID 58561980
1-[3-(2,2-Dimethylpropoxy)propylsulfonyl]-3,3-dimethylbutane
CID 131972630
2,2,3,3-Tetramethyl-4-(3,3,4,4-tetramethylpentan-2-ylsulfonyl)pentane
CID 141263751
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
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
1-(3-Tert-butylsulfonyl-2,2-dimethylpropoxy)-4,4-dimethylpentane
CID 158552809

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-3-ethyl-2,2-dimethylpentane?
The IUPAC name of 3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-3-ethyl-2,2-dimethylpentane (CID 158872263) is 3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-3-ethyl-2,2-dimethylpentane.
What is the SMILES notation for 3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-3-ethyl-2,2-dimethylpentane?
The canonical SMILES for 3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-3-ethyl-2,2-dimethylpentane is CCC(CC)(CS(=O)(=O)CCCOCC(C)(C)C)C(C)(C)C.
What is the InChIKey of 3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-3-ethyl-2,2-dimethylpentane?
The InChIKey is KIKYELISPUPWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O3S/c1-9-18(10-2,17(6,7)8)15-22(19,20)13-11-12-21-14-16(3,4)5/h9-15H2,1-8H3.
What are the key properties of 3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-3-ethyl-2,2-dimethylpentane?
3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-3-ethyl-2,2-dimethylpentane has a molecular weight of 334.57 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-dimethylpropoxy)propylsulfonylmethyl]-3-ethyl-2,2-dimethylpentane is sourced from PubChem (CID 158872263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).