4-(3-hydroxy-3-methylbutyl)thiolan-3-ol

C9H18O2S — CID 83191345

IUPAC4-(3-hydroxy-3-methylbutyl)thiolan-3-ol
SMILESCC(C)(O)CCC1CSCC1O
InChIInChI=1S/C9H18O2S/c1-9(2,11)4-3-7-5-12-6-8(7)10/h7-8,10-11H,3-6H2,1-2H3
InChIKeyZVTVOWLVGBRVLF-UHFFFAOYSA-N
MW190.31 g/mol
LogP1.26
Rot. Bonds3

About 4-(3-hydroxy-3-methylbutyl)thiolan-3-ol

4-(3-hydroxy-3-methylbutyl)thiolan-3-ol (PubChem CID 83191345) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is 4-(3-hydroxy-3-methylbutyl)thiolan-3-ol.

Molecular Properties

Compound Name4-(3-hydroxy-3-methylbutyl)thiolan-3-ol
PubChem CID83191345
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name4-(3-hydroxy-3-methylbutyl)thiolan-3-ol
SMILESCC(C)(O)CCC1CSCC1O
InChIInChI=1S/C9H18O2S/c1-9(2,11)4-3-7-5-12-6-8(7)10/h7-8,10-11H,3-6H2,1-2H3
InChIKeyZVTVOWLVGBRVLF-UHFFFAOYSA-N
XLogP1.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-3-methylbutyl)thiolan-3-ol?
The IUPAC name of 4-(3-hydroxy-3-methylbutyl)thiolan-3-ol (CID 83191345) is 4-(3-hydroxy-3-methylbutyl)thiolan-3-ol.
What is the SMILES notation for 4-(3-hydroxy-3-methylbutyl)thiolan-3-ol?
The canonical SMILES for 4-(3-hydroxy-3-methylbutyl)thiolan-3-ol is CC(C)(O)CCC1CSCC1O.
What is the InChIKey of 4-(3-hydroxy-3-methylbutyl)thiolan-3-ol?
The InChIKey is ZVTVOWLVGBRVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-9(2,11)4-3-7-5-12-6-8(7)10/h7-8,10-11H,3-6H2,1-2H3.
What are the key properties of 4-(3-hydroxy-3-methylbutyl)thiolan-3-ol?
4-(3-hydroxy-3-methylbutyl)thiolan-3-ol has a molecular weight of 190.31 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-3-methylbutyl)thiolan-3-ol is sourced from PubChem (CID 83191345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).