2,4,5-trimethyl-2-sulfanyloxyhexane

C9H20OS — CID 123823235

IUPAC2,4,5-trimethyl-2-sulfanyloxyhexane
SMILESCC(C)C(C)CC(C)(C)OS
InChIInChI=1S/C9H20OS/c1-7(2)8(3)6-9(4,5)10-11/h7-8,11H,6H2,1-5H3
InChIKeyGAYYKDABNXMLCI-UHFFFAOYSA-N
MW176.32 g/mol
LogP3.31
Rot. Bonds4

About 2,4,5-trimethyl-2-sulfanyloxyhexane

2,4,5-trimethyl-2-sulfanyloxyhexane (PubChem CID 123823235) has the molecular formula C9H20OS and a molecular weight of 176.32 g/mol. Its IUPAC name is 2,4,5-trimethyl-2-sulfanyloxyhexane.

Molecular Properties

Compound Name2,4,5-trimethyl-2-sulfanyloxyhexane
PubChem CID123823235
Molecular FormulaC9H20OS
Molecular Weight176.32 g/mol
Exact Mass176.12
IUPAC Name2,4,5-trimethyl-2-sulfanyloxyhexane
SMILESCC(C)C(C)CC(C)(C)OS
InChIInChI=1S/C9H20OS/c1-7(2)8(3)6-9(4,5)10-11/h7-8,11H,6H2,1-5H3
InChIKeyGAYYKDABNXMLCI-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
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

2,3,5,5,6,7-hexamethylnonane
CID 91311352
2-methyl-2-sulfanyloxybutane
CID 141118976
2-(2,3-dimethylbutyl)-4,5-dimethylhexane-1,2-diamine
CID 126685858
5-methoxy-3,5-dimethylhexan-2-amine
CID 66438289
5-ethyl-2,3,5,6,6-pentamethyloctane
CID 123388643
2,2,3,4,5-pentamethylheptane
CID 53428630
2,3-dimethylbutane;2,3-dimethylpentane;methanethiol
CID 171505915
(3R)-2,3-dimethylpentane;ethane;ethene
CID 178131669
2,4,5-trimethylhexane-2-sulfinate
CID 170263481
(3S,5R)-2,3,5,6-tetramethyl-3-prop-2-enoxyheptane
CID 59926274
3-fluoro-2-methoxy-2,4,4,6,7-pentamethyl-3-(trifluoromethyl)octane
CID 142318767
2,4,4-trimethyl-2-sulfanyloxyhexane
CID 146614294

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethyl-2-sulfanyloxyhexane?
The IUPAC name of 2,4,5-trimethyl-2-sulfanyloxyhexane (CID 123823235) is 2,4,5-trimethyl-2-sulfanyloxyhexane.
What is the SMILES notation for 2,4,5-trimethyl-2-sulfanyloxyhexane?
The canonical SMILES for 2,4,5-trimethyl-2-sulfanyloxyhexane is CC(C)C(C)CC(C)(C)OS.
What is the InChIKey of 2,4,5-trimethyl-2-sulfanyloxyhexane?
The InChIKey is GAYYKDABNXMLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20OS/c1-7(2)8(3)6-9(4,5)10-11/h7-8,11H,6H2,1-5H3.
What are the key properties of 2,4,5-trimethyl-2-sulfanyloxyhexane?
2,4,5-trimethyl-2-sulfanyloxyhexane has a molecular weight of 176.32 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethyl-2-sulfanyloxyhexane is sourced from PubChem (CID 123823235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).