3-(1-hydroxy-2-methylbutan-2-yl)thian-3-ol

C10H20O2S — CID 164663787

IUPAC3-(1-hydroxy-2-methylbutan-2-yl)thian-3-ol
SMILESCCC(C)(CO)C1(O)CCCSC1
InChIInChI=1S/C10H20O2S/c1-3-9(2,7-11)10(12)5-4-6-13-8-10/h11-12H,3-8H2,1-2H3
InChIKeyIDBMJHSFDZQFRI-UHFFFAOYSA-N
MW204.33 g/mol
LogP1.65
Rot. Bonds3

About 3-(1-hydroxy-2-methylbutan-2-yl)thian-3-ol

3-(1-hydroxy-2-methylbutan-2-yl)thian-3-ol (PubChem CID 164663787) has the molecular formula C10H20O2S and a molecular weight of 204.33 g/mol. Its IUPAC name is 3-(1-hydroxy-2-methylbutan-2-yl)thian-3-ol.

Molecular Properties

Compound Name3-(1-hydroxy-2-methylbutan-2-yl)thian-3-ol
PubChem CID164663787
Molecular FormulaC10H20O2S
Molecular Weight204.33 g/mol
Exact Mass204.12
IUPAC Name3-(1-hydroxy-2-methylbutan-2-yl)thian-3-ol
SMILESCCC(C)(CO)C1(O)CCCSC1
InChIInChI=1S/C10H20O2S/c1-3-9(2,7-11)10(12)5-4-6-13-8-10/h11-12H,3-8H2,1-2H3
InChIKeyIDBMJHSFDZQFRI-UHFFFAOYSA-N
XLogP1.65
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.33
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-2-methylbutan-2-yl)thian-3-ol?
The IUPAC name of 3-(1-hydroxy-2-methylbutan-2-yl)thian-3-ol (CID 164663787) is 3-(1-hydroxy-2-methylbutan-2-yl)thian-3-ol.
What is the SMILES notation for 3-(1-hydroxy-2-methylbutan-2-yl)thian-3-ol?
The canonical SMILES for 3-(1-hydroxy-2-methylbutan-2-yl)thian-3-ol is CCC(C)(CO)C1(O)CCCSC1.
What is the InChIKey of 3-(1-hydroxy-2-methylbutan-2-yl)thian-3-ol?
The InChIKey is IDBMJHSFDZQFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S/c1-3-9(2,7-11)10(12)5-4-6-13-8-10/h11-12H,3-8H2,1-2H3.
What are the key properties of 3-(1-hydroxy-2-methylbutan-2-yl)thian-3-ol?
3-(1-hydroxy-2-methylbutan-2-yl)thian-3-ol has a molecular weight of 204.33 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-2-methylbutan-2-yl)thian-3-ol is sourced from PubChem (CID 164663787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).