3-methyl-3-sulfanylbutan-1-ol

C5H12OS — CID 520682

IUPAC3-methyl-3-sulfanylbutan-1-ol
SMILESCC(C)(S)CCO
InChIInChI=1S/C5H12OS/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3
InChIKeyGBCGIJAYTBMFHI-UHFFFAOYSA-N
MW120.22 g/mol
LogP1.08
Rot. Bonds2

About 3-methyl-3-sulfanylbutan-1-ol

3-methyl-3-sulfanylbutan-1-ol (PubChem CID 520682) has the molecular formula C5H12OS and a molecular weight of 120.22 g/mol. Its IUPAC name is 3-methyl-3-sulfanylbutan-1-ol.

Molecular Properties

Compound Name3-methyl-3-sulfanylbutan-1-ol
PubChem CID520682
Molecular FormulaC5H12OS
Molecular Weight120.22 g/mol
Exact Mass120.06
IUPAC Name3-methyl-3-sulfanylbutan-1-ol
SMILESCC(C)(S)CCO
InChIInChI=1S/C5H12OS/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3
InChIKeyGBCGIJAYTBMFHI-UHFFFAOYSA-N
XLogP1.08
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.22
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-sulfanylbutan-1-ol?
The IUPAC name of 3-methyl-3-sulfanylbutan-1-ol (CID 520682) is 3-methyl-3-sulfanylbutan-1-ol.
What is the SMILES notation for 3-methyl-3-sulfanylbutan-1-ol?
The canonical SMILES for 3-methyl-3-sulfanylbutan-1-ol is CC(C)(S)CCO.
What is the InChIKey of 3-methyl-3-sulfanylbutan-1-ol?
The InChIKey is GBCGIJAYTBMFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12OS/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3.
What are the key properties of 3-methyl-3-sulfanylbutan-1-ol?
3-methyl-3-sulfanylbutan-1-ol has a molecular weight of 120.22 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-sulfanylbutan-1-ol is sourced from PubChem (CID 520682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).