3-tert-butylsulfanylbutanal

C8H16OS — CID 175493057

IUPAC3-tert-butylsulfanylbutanal
SMILESCC(CC=O)SC(C)(C)C
InChIInChI=1S/C8H16OS/c1-7(5-6-9)10-8(2,3)4/h6-7H,5H2,1-4H3
InChIKeyAPGGKARDCSCJFO-UHFFFAOYSA-N
MW160.28 g/mol
LogP2.50
Rot. Bonds3

About 3-tert-butylsulfanylbutanal

3-tert-butylsulfanylbutanal (PubChem CID 175493057) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is 3-tert-butylsulfanylbutanal.

Molecular Properties

Compound Name3-tert-butylsulfanylbutanal
PubChem CID175493057
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC Name3-tert-butylsulfanylbutanal
SMILESCC(CC=O)SC(C)(C)C
InChIInChI=1S/C8H16OS/c1-7(5-6-9)10-8(2,3)4/h6-7H,5H2,1-4H3
InChIKeyAPGGKARDCSCJFO-UHFFFAOYSA-N
XLogP2.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.28
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-tert-butylsulfanylbutanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfanylbutanal?
The IUPAC name of 3-tert-butylsulfanylbutanal (CID 175493057) is 3-tert-butylsulfanylbutanal.
What is the SMILES notation for 3-tert-butylsulfanylbutanal?
The canonical SMILES for 3-tert-butylsulfanylbutanal is CC(CC=O)SC(C)(C)C.
What is the InChIKey of 3-tert-butylsulfanylbutanal?
The InChIKey is APGGKARDCSCJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS/c1-7(5-6-9)10-8(2,3)4/h6-7H,5H2,1-4H3.
What are the key properties of 3-tert-butylsulfanylbutanal?
3-tert-butylsulfanylbutanal has a molecular weight of 160.28 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfanylbutanal is sourced from PubChem (CID 175493057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).