4,4,4-trideuterio-3-sulfanyl-3-(trideuteriomethyl)butan-1-ol

C5H12OS — CID 131668435

IUPAC4,4,4-trideuterio-3-sulfanyl-3-(trideuteriomethyl)butan-1-ol
SMILES[2H]C([2H])([2H])C(S)(CCO)C([2H])([2H])[2H]
InChIInChI=1S/C5H12OS/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3/i1D3,2D3
InChIKeyGBCGIJAYTBMFHI-WFGJKAKNSA-N
MW126.25 g/mol
LogP1.08
Rot. Bonds4

About 4,4,4-trideuterio-3-sulfanyl-3-(trideuteriomethyl)butan-1-ol

4,4,4-trideuterio-3-sulfanyl-3-(trideuteriomethyl)butan-1-ol (PubChem CID 131668435) has the molecular formula C5H12OS and a molecular weight of 126.25 g/mol. Its IUPAC name is 4,4,4-trideuterio-3-sulfanyl-3-(trideuteriomethyl)butan-1-ol.

Molecular Properties

Compound Name4,4,4-trideuterio-3-sulfanyl-3-(trideuteriomethyl)butan-1-ol
PubChem CID131668435
Molecular FormulaC5H12OS
Molecular Weight126.25 g/mol
Exact Mass126.10
IUPAC Name4,4,4-trideuterio-3-sulfanyl-3-(trideuteriomethyl)butan-1-ol
SMILES[2H]C([2H])([2H])C(S)(CCO)C([2H])([2H])[2H]
InChIInChI=1S/C5H12OS/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3/i1D3,2D3
InChIKeyGBCGIJAYTBMFHI-WFGJKAKNSA-N
XLogP1.08
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.25
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 4,4,4-trideuterio-3-sulfanyl-3-(trideuteriomethyl)butan-1-ol?
The IUPAC name of 4,4,4-trideuterio-3-sulfanyl-3-(trideuteriomethyl)butan-1-ol (CID 131668435) is 4,4,4-trideuterio-3-sulfanyl-3-(trideuteriomethyl)butan-1-ol.
What is the SMILES notation for 4,4,4-trideuterio-3-sulfanyl-3-(trideuteriomethyl)butan-1-ol?
The canonical SMILES for 4,4,4-trideuterio-3-sulfanyl-3-(trideuteriomethyl)butan-1-ol is [2H]C([2H])([2H])C(S)(CCO)C([2H])([2H])[2H].
What is the InChIKey of 4,4,4-trideuterio-3-sulfanyl-3-(trideuteriomethyl)butan-1-ol?
The InChIKey is GBCGIJAYTBMFHI-WFGJKAKNSA-N. The full InChI is InChI=1S/C5H12OS/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3/i1D3,2D3.
What are the key properties of 4,4,4-trideuterio-3-sulfanyl-3-(trideuteriomethyl)butan-1-ol?
4,4,4-trideuterio-3-sulfanyl-3-(trideuteriomethyl)butan-1-ol has a molecular weight of 126.25 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trideuterio-3-sulfanyl-3-(trideuteriomethyl)butan-1-ol is sourced from PubChem (CID 131668435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).