2-but-3-enylsulfanyl-2-methylpropanal

C8H14OS — CID 10464580

IUPAC2-but-3-enylsulfanyl-2-methylpropanal
SMILESC=CCCSC(C)(C)C=O
InChIInChI=1S/C8H14OS/c1-4-5-6-10-8(2,3)7-9/h4,7H,1,5-6H2,2-3H3
InChIKeyZQVIHWVCYTVEQT-UHFFFAOYSA-N
MW158.27 g/mol
LogP2.27
Rot. Bonds5

About 2-but-3-enylsulfanyl-2-methylpropanal

2-but-3-enylsulfanyl-2-methylpropanal (PubChem CID 10464580) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is 2-but-3-enylsulfanyl-2-methylpropanal.

Molecular Properties

Compound Name2-but-3-enylsulfanyl-2-methylpropanal
PubChem CID10464580
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name2-but-3-enylsulfanyl-2-methylpropanal
SMILESC=CCCSC(C)(C)C=O
InChIInChI=1S/C8H14OS/c1-4-5-6-10-8(2,3)7-9/h4,7H,1,5-6H2,2-3H3
InChIKeyZQVIHWVCYTVEQT-UHFFFAOYSA-N
XLogP2.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 52.27
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-but-3-enylsulfanyl-2-methylpropanal?
The IUPAC name of 2-but-3-enylsulfanyl-2-methylpropanal (CID 10464580) is 2-but-3-enylsulfanyl-2-methylpropanal.
What is the SMILES notation for 2-but-3-enylsulfanyl-2-methylpropanal?
The canonical SMILES for 2-but-3-enylsulfanyl-2-methylpropanal is C=CCCSC(C)(C)C=O.
What is the InChIKey of 2-but-3-enylsulfanyl-2-methylpropanal?
The InChIKey is ZQVIHWVCYTVEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-4-5-6-10-8(2,3)7-9/h4,7H,1,5-6H2,2-3H3.
What are the key properties of 2-but-3-enylsulfanyl-2-methylpropanal?
2-but-3-enylsulfanyl-2-methylpropanal has a molecular weight of 158.27 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enylsulfanyl-2-methylpropanal is sourced from PubChem (CID 10464580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).