3,3-dimethyl-1-sulfanyloxybutane

C6H14OS — CID 140639628

IUPAC3,3-dimethyl-1-sulfanyloxybutane
SMILESCC(C)(C)CCOS
InChIInChI=1S/C6H14OS/c1-6(2,3)4-5-7-8/h8H,4-5H2,1-3H3
InChIKeyUIBWSCUVWSUKSX-UHFFFAOYSA-N
MW134.24 g/mol
LogP2.28
Rot. Bonds2

About 3,3-dimethyl-1-sulfanyloxybutane

3,3-dimethyl-1-sulfanyloxybutane (PubChem CID 140639628) has the molecular formula C6H14OS and a molecular weight of 134.24 g/mol. Its IUPAC name is 3,3-dimethyl-1-sulfanyloxybutane.

Molecular Properties

Compound Name3,3-dimethyl-1-sulfanyloxybutane
PubChem CID140639628
Molecular FormulaC6H14OS
Molecular Weight134.24 g/mol
Exact Mass134.08
IUPAC Name3,3-dimethyl-1-sulfanyloxybutane
SMILESCC(C)(C)CCOS
InChIInChI=1S/C6H14OS/c1-6(2,3)4-5-7-8/h8H,4-5H2,1-3H3
InChIKeyUIBWSCUVWSUKSX-UHFFFAOYSA-N
XLogP2.28
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.24
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-Methoxy-3,3-dimethyl-butane
CID 13316162
1-Methoxy-2,2-dimethylbutane
CID 17820197
CID 19759968
CID 19759968
2,2-Dimethyl-1-sulfanyloxypropane
CID 21740550
Sodium 3,3-dimethylbutan-1-olate
CID 23680184
3,3-Dimethylbutyl sulfite
CID 57078712
2,2-Dimethylbutyl sulfite
CID 57290640
CID 58104735
CID 58104735
Lithium 2,2-dimethylbutan-1-olate
CID 87727198
Lithium 3,3-dimethylbutan-1-olate
CID 87727201
Potassium 2,2-dimethylbutan-1-olate
CID 87821527
Potassium 3,3-dimethylbutan-1-olate
CID 87821530

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-sulfanyloxybutane?
The IUPAC name of 3,3-dimethyl-1-sulfanyloxybutane (CID 140639628) is 3,3-dimethyl-1-sulfanyloxybutane.
What is the SMILES notation for 3,3-dimethyl-1-sulfanyloxybutane?
The canonical SMILES for 3,3-dimethyl-1-sulfanyloxybutane is CC(C)(C)CCOS.
What is the InChIKey of 3,3-dimethyl-1-sulfanyloxybutane?
The InChIKey is UIBWSCUVWSUKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14OS/c1-6(2,3)4-5-7-8/h8H,4-5H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-sulfanyloxybutane?
3,3-dimethyl-1-sulfanyloxybutane has a molecular weight of 134.24 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-sulfanyloxybutane is sourced from PubChem (CID 140639628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).