2-(3-methylbut-2-enylsulfanyl)acetaldehyde

C7H12OS — CID 91749643

IUPAC2-(3-methylbut-2-enylsulfanyl)acetaldehyde
SMILESCC(C)=CCSCC=O
InChIInChI=1S/C7H12OS/c1-7(2)3-5-9-6-4-8/h3-4H,5-6H2,1-2H3
InChIKeyGZQSULYQPFAMJB-UHFFFAOYSA-N
MW144.24 g/mol
LogP1.88
Rot. Bonds4

About 2-(3-methylbut-2-enylsulfanyl)acetaldehyde

2-(3-methylbut-2-enylsulfanyl)acetaldehyde (PubChem CID 91749643) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is 2-(3-methylbut-2-enylsulfanyl)acetaldehyde.

Molecular Properties

Compound Name2-(3-methylbut-2-enylsulfanyl)acetaldehyde
PubChem CID91749643
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC Name2-(3-methylbut-2-enylsulfanyl)acetaldehyde
SMILESCC(C)=CCSCC=O
InChIInChI=1S/C7H12OS/c1-7(2)3-5-9-6-4-8/h3-4H,5-6H2,1-2H3
InChIKeyGZQSULYQPFAMJB-UHFFFAOYSA-N
XLogP1.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-2-enylsulfanyl)acetaldehyde?
The IUPAC name of 2-(3-methylbut-2-enylsulfanyl)acetaldehyde (CID 91749643) is 2-(3-methylbut-2-enylsulfanyl)acetaldehyde.
What is the SMILES notation for 2-(3-methylbut-2-enylsulfanyl)acetaldehyde?
The canonical SMILES for 2-(3-methylbut-2-enylsulfanyl)acetaldehyde is CC(C)=CCSCC=O.
What is the InChIKey of 2-(3-methylbut-2-enylsulfanyl)acetaldehyde?
The InChIKey is GZQSULYQPFAMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS/c1-7(2)3-5-9-6-4-8/h3-4H,5-6H2,1-2H3.
What are the key properties of 2-(3-methylbut-2-enylsulfanyl)acetaldehyde?
2-(3-methylbut-2-enylsulfanyl)acetaldehyde has a molecular weight of 144.24 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-2-enylsulfanyl)acetaldehyde is sourced from PubChem (CID 91749643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).