4,4-bis(methylsulfanyl)but-3-en-2-ol

C6H12OS2 — CID 13208549

IUPAC4,4-bis(methylsulfanyl)but-3-en-2-ol
SMILESCSC(=CC(C)O)SC
InChIInChI=1S/C6H12OS2/c1-5(7)4-6(8-2)9-3/h4-5,7H,1-3H3
InChIKeyZIORFKHOOKKYEC-UHFFFAOYSA-N
MW164.29 g/mol
LogP1.93
Rot. Bonds3

About 4,4-bis(methylsulfanyl)but-3-en-2-ol

4,4-bis(methylsulfanyl)but-3-en-2-ol (PubChem CID 13208549) has the molecular formula C6H12OS2 and a molecular weight of 164.29 g/mol. Its IUPAC name is 4,4-bis(methylsulfanyl)but-3-en-2-ol.

Molecular Properties

Compound Name4,4-bis(methylsulfanyl)but-3-en-2-ol
PubChem CID13208549
Molecular FormulaC6H12OS2
Molecular Weight164.29 g/mol
Exact Mass164.03
IUPAC Name4,4-bis(methylsulfanyl)but-3-en-2-ol
SMILESCSC(=CC(C)O)SC
InChIInChI=1S/C6H12OS2/c1-5(7)4-6(8-2)9-3/h4-5,7H,1-3H3
InChIKeyZIORFKHOOKKYEC-UHFFFAOYSA-N
XLogP1.93
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(methylsulfanyl)but-3-en-2-ol?
The IUPAC name of 4,4-bis(methylsulfanyl)but-3-en-2-ol (CID 13208549) is 4,4-bis(methylsulfanyl)but-3-en-2-ol.
What is the SMILES notation for 4,4-bis(methylsulfanyl)but-3-en-2-ol?
The canonical SMILES for 4,4-bis(methylsulfanyl)but-3-en-2-ol is CSC(=CC(C)O)SC.
What is the InChIKey of 4,4-bis(methylsulfanyl)but-3-en-2-ol?
The InChIKey is ZIORFKHOOKKYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS2/c1-5(7)4-6(8-2)9-3/h4-5,7H,1-3H3.
What are the key properties of 4,4-bis(methylsulfanyl)but-3-en-2-ol?
4,4-bis(methylsulfanyl)but-3-en-2-ol has a molecular weight of 164.29 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(methylsulfanyl)but-3-en-2-ol is sourced from PubChem (CID 13208549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).