3-methyl-1-propan-2-yloxy-2-(propan-2-ylsulfanylmethyl)butane

C12H26OS — CID 135274775

IUPAC3-methyl-1-propan-2-yloxy-2-(propan-2-ylsulfanylmethyl)butane
SMILESCC(C)OCC(CSC(C)C)C(C)C
InChIInChI=1S/C12H26OS/c1-9(2)12(7-13-10(3)4)8-14-11(5)6/h9-12H,7-8H2,1-6H3
InChIKeyWHKFCFSRCAHFJF-UHFFFAOYSA-N
MW218.41 g/mol
LogP3.83
Rot. Bonds7

About 3-methyl-1-propan-2-yloxy-2-(propan-2-ylsulfanylmethyl)butane

3-methyl-1-propan-2-yloxy-2-(propan-2-ylsulfanylmethyl)butane (PubChem CID 135274775) has the molecular formula C12H26OS and a molecular weight of 218.41 g/mol. Its IUPAC name is 3-methyl-1-propan-2-yloxy-2-(propan-2-ylsulfanylmethyl)butane.

Molecular Properties

Compound Name3-methyl-1-propan-2-yloxy-2-(propan-2-ylsulfanylmethyl)butane
PubChem CID135274775
Molecular FormulaC12H26OS
Molecular Weight218.41 g/mol
Exact Mass218.17
IUPAC Name3-methyl-1-propan-2-yloxy-2-(propan-2-ylsulfanylmethyl)butane
SMILESCC(C)OCC(CSC(C)C)C(C)C
InChIInChI=1S/C12H26OS/c1-9(2)12(7-13-10(3)4)8-14-11(5)6/h9-12H,7-8H2,1-6H3
InChIKeyWHKFCFSRCAHFJF-UHFFFAOYSA-N
XLogP3.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.41
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-propan-2-yloxy-2-(propan-2-ylsulfanylmethyl)butane?
The IUPAC name of 3-methyl-1-propan-2-yloxy-2-(propan-2-ylsulfanylmethyl)butane (CID 135274775) is 3-methyl-1-propan-2-yloxy-2-(propan-2-ylsulfanylmethyl)butane.
What is the SMILES notation for 3-methyl-1-propan-2-yloxy-2-(propan-2-ylsulfanylmethyl)butane?
The canonical SMILES for 3-methyl-1-propan-2-yloxy-2-(propan-2-ylsulfanylmethyl)butane is CC(C)OCC(CSC(C)C)C(C)C.
What is the InChIKey of 3-methyl-1-propan-2-yloxy-2-(propan-2-ylsulfanylmethyl)butane?
The InChIKey is WHKFCFSRCAHFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26OS/c1-9(2)12(7-13-10(3)4)8-14-11(5)6/h9-12H,7-8H2,1-6H3.
What are the key properties of 3-methyl-1-propan-2-yloxy-2-(propan-2-ylsulfanylmethyl)butane?
3-methyl-1-propan-2-yloxy-2-(propan-2-ylsulfanylmethyl)butane has a molecular weight of 218.41 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-propan-2-yloxy-2-(propan-2-ylsulfanylmethyl)butane is sourced from PubChem (CID 135274775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).