3-methyl-3-(methyldisulfanyl)butan-1-ol

C6H14OS2 — CID 15081803

IUPAC3-methyl-3-(methyldisulfanyl)butan-1-ol
SMILESCSSC(C)(C)CCO
InChIInChI=1S/C6H14OS2/c1-6(2,4-5-7)9-8-3/h7H,4-5H2,1-3H3
InChIKeyNNXMCKLLQBAXOQ-UHFFFAOYSA-N
MW166.31 g/mol
LogP2.16
Rot. Bonds4

About 3-methyl-3-(methyldisulfanyl)butan-1-ol

3-methyl-3-(methyldisulfanyl)butan-1-ol (PubChem CID 15081803) has the molecular formula C6H14OS2 and a molecular weight of 166.31 g/mol. Its IUPAC name is 3-methyl-3-(methyldisulfanyl)butan-1-ol.

Molecular Properties

Compound Name3-methyl-3-(methyldisulfanyl)butan-1-ol
PubChem CID15081803
Molecular FormulaC6H14OS2
Molecular Weight166.31 g/mol
Exact Mass166.05
IUPAC Name3-methyl-3-(methyldisulfanyl)butan-1-ol
SMILESCSSC(C)(C)CCO
InChIInChI=1S/C6H14OS2/c1-6(2,4-5-7)9-8-3/h7H,4-5H2,1-3H3
InChIKeyNNXMCKLLQBAXOQ-UHFFFAOYSA-N
XLogP2.16
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Mercapto-3-methyl-1-butanol
CID 520682
3-Mercapto-2-methyl-1-butanol
CID 6430892
3-Methyl-2-sulfanylbutan-1-ol
CID 14249191
Gosspyl acetate
CID 22327742
3-(Methyldisulfanyl)propan-1-ol
CID 86053359
2-(Tert-butyldisulfanyl)ethan-1-ol
CID 14965536
3-Methyl-3-(methylsulfanyl)butan-1-ol
CID 14759792
3-Mercapto-2-ethylpropanol
CID 6430891
2,3-Disulfanylbutan-1-ol
CID 474205
2-Methyl-3-sulfanyl-butan-1-ol, (2R,3R)-
CID 9793745
(2R,3S)-2-Methyl-3-sulfanyl-butan-1-ol
CID 10154043
2-Methyl-3-sulfanyl-butan-1-ol, (2S,3R)-
CID 10197674

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(methyldisulfanyl)butan-1-ol?
The IUPAC name of 3-methyl-3-(methyldisulfanyl)butan-1-ol (CID 15081803) is 3-methyl-3-(methyldisulfanyl)butan-1-ol.
What is the SMILES notation for 3-methyl-3-(methyldisulfanyl)butan-1-ol?
The canonical SMILES for 3-methyl-3-(methyldisulfanyl)butan-1-ol is CSSC(C)(C)CCO.
What is the InChIKey of 3-methyl-3-(methyldisulfanyl)butan-1-ol?
The InChIKey is NNXMCKLLQBAXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14OS2/c1-6(2,4-5-7)9-8-3/h7H,4-5H2,1-3H3.
What are the key properties of 3-methyl-3-(methyldisulfanyl)butan-1-ol?
3-methyl-3-(methyldisulfanyl)butan-1-ol has a molecular weight of 166.31 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(methyldisulfanyl)butan-1-ol is sourced from PubChem (CID 15081803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).