2,2,3-trimethyl-3-sulfanylbutanal

C7H14OS — CID 102493683

IUPAC2,2,3-trimethyl-3-sulfanylbutanal
SMILESCC(C)(S)C(C)(C)C=O
InChIInChI=1S/C7H14OS/c1-6(2,5-8)7(3,4)9/h5,9H,1-4H3
InChIKeyHMBYTZWGPINGHD-UHFFFAOYSA-N
MW146.25 g/mol
LogP1.92
Rot. Bonds2

About 2,2,3-trimethyl-3-sulfanylbutanal

2,2,3-trimethyl-3-sulfanylbutanal (PubChem CID 102493683) has the molecular formula C7H14OS and a molecular weight of 146.25 g/mol. Its IUPAC name is 2,2,3-trimethyl-3-sulfanylbutanal.

Molecular Properties

Compound Name2,2,3-trimethyl-3-sulfanylbutanal
PubChem CID102493683
Molecular FormulaC7H14OS
Molecular Weight146.25 g/mol
Exact Mass146.08
IUPAC Name2,2,3-trimethyl-3-sulfanylbutanal
SMILESCC(C)(S)C(C)(C)C=O
InChIInChI=1S/C7H14OS/c1-6(2,5-8)7(3,4)9/h5,9H,1-4H3
InChIKeyHMBYTZWGPINGHD-UHFFFAOYSA-N
XLogP1.92
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.25
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-3-sulfanylbutanal?
The IUPAC name of 2,2,3-trimethyl-3-sulfanylbutanal (CID 102493683) is 2,2,3-trimethyl-3-sulfanylbutanal.
What is the SMILES notation for 2,2,3-trimethyl-3-sulfanylbutanal?
The canonical SMILES for 2,2,3-trimethyl-3-sulfanylbutanal is CC(C)(S)C(C)(C)C=O.
What is the InChIKey of 2,2,3-trimethyl-3-sulfanylbutanal?
The InChIKey is HMBYTZWGPINGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS/c1-6(2,5-8)7(3,4)9/h5,9H,1-4H3.
What are the key properties of 2,2,3-trimethyl-3-sulfanylbutanal?
2,2,3-trimethyl-3-sulfanylbutanal has a molecular weight of 146.25 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-3-sulfanylbutanal is sourced from PubChem (CID 102493683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).