3-methyl-1-methylsulfanylbut-2-en-1-ol

C6H12OS — CID 90708887

IUPAC3-methyl-1-methylsulfanylbut-2-en-1-ol
SMILESCSC(O)C=C(C)C
InChIInChI=1S/C6H12OS/c1-5(2)4-6(7)8-3/h4,6-7H,1-3H3
InChIKeyRQWQDGOCHSNDIN-UHFFFAOYSA-N
MW132.23 g/mol
LogP1.63
Rot. Bonds2

About 3-methyl-1-methylsulfanylbut-2-en-1-ol

3-methyl-1-methylsulfanylbut-2-en-1-ol (PubChem CID 90708887) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is 3-methyl-1-methylsulfanylbut-2-en-1-ol.

Molecular Properties

Compound Name3-methyl-1-methylsulfanylbut-2-en-1-ol
PubChem CID90708887
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name3-methyl-1-methylsulfanylbut-2-en-1-ol
SMILESCSC(O)C=C(C)C
InChIInChI=1S/C6H12OS/c1-5(2)4-6(7)8-3/h4,6-7H,1-3H3
InChIKeyRQWQDGOCHSNDIN-UHFFFAOYSA-N
XLogP1.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-methylsulfanylbut-2-en-1-ol?
The IUPAC name of 3-methyl-1-methylsulfanylbut-2-en-1-ol (CID 90708887) is 3-methyl-1-methylsulfanylbut-2-en-1-ol.
What is the SMILES notation for 3-methyl-1-methylsulfanylbut-2-en-1-ol?
The canonical SMILES for 3-methyl-1-methylsulfanylbut-2-en-1-ol is CSC(O)C=C(C)C.
What is the InChIKey of 3-methyl-1-methylsulfanylbut-2-en-1-ol?
The InChIKey is RQWQDGOCHSNDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-5(2)4-6(7)8-3/h4,6-7H,1-3H3.
What are the key properties of 3-methyl-1-methylsulfanylbut-2-en-1-ol?
3-methyl-1-methylsulfanylbut-2-en-1-ol has a molecular weight of 132.23 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-methylsulfanylbut-2-en-1-ol is sourced from PubChem (CID 90708887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).