2,4,4-trimethyl-2-sulfanyloxyhexane

C9H20OS — CID 146614294

IUPAC2,4,4-trimethyl-2-sulfanyloxyhexane
SMILESCCC(C)(C)CC(C)(C)OS
InChIInChI=1S/C9H20OS/c1-6-8(2,3)7-9(4,5)10-11/h11H,6-7H2,1-5H3
InChIKeyXYNRHZASFGYFDW-UHFFFAOYSA-N
MW176.32 g/mol
LogP3.45
Rot. Bonds4

About 2,4,4-trimethyl-2-sulfanyloxyhexane

2,4,4-trimethyl-2-sulfanyloxyhexane (PubChem CID 146614294) has the molecular formula C9H20OS and a molecular weight of 176.32 g/mol. Its IUPAC name is 2,4,4-trimethyl-2-sulfanyloxyhexane.

Molecular Properties

Compound Name2,4,4-trimethyl-2-sulfanyloxyhexane
PubChem CID146614294
Molecular FormulaC9H20OS
Molecular Weight176.32 g/mol
Exact Mass176.12
IUPAC Name2,4,4-trimethyl-2-sulfanyloxyhexane
SMILESCCC(C)(C)CC(C)(C)OS
InChIInChI=1S/C9H20OS/c1-6-8(2,3)7-9(4,5)10-11/h11H,6-7H2,1-5H3
InChIKeyXYNRHZASFGYFDW-UHFFFAOYSA-N
XLogP3.45
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.32
LogP ≤ 53.45
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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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-2-sulfanyloxyhexane?
The IUPAC name of 2,4,4-trimethyl-2-sulfanyloxyhexane (CID 146614294) is 2,4,4-trimethyl-2-sulfanyloxyhexane.
What is the SMILES notation for 2,4,4-trimethyl-2-sulfanyloxyhexane?
The canonical SMILES for 2,4,4-trimethyl-2-sulfanyloxyhexane is CCC(C)(C)CC(C)(C)OS.
What is the InChIKey of 2,4,4-trimethyl-2-sulfanyloxyhexane?
The InChIKey is XYNRHZASFGYFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20OS/c1-6-8(2,3)7-9(4,5)10-11/h11H,6-7H2,1-5H3.
What are the key properties of 2,4,4-trimethyl-2-sulfanyloxyhexane?
2,4,4-trimethyl-2-sulfanyloxyhexane has a molecular weight of 176.32 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-2-sulfanyloxyhexane is sourced from PubChem (CID 146614294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).