2-methyl-2-pent-4-enylsulfanylpropanal

C9H16OS — CID 10241266

IUPAC2-methyl-2-pent-4-enylsulfanylpropanal
SMILESC=CCCCSC(C)(C)C=O
InChIInChI=1S/C9H16OS/c1-4-5-6-7-11-9(2,3)8-10/h4,8H,1,5-7H2,2-3H3
InChIKeyXQBJUQNRPGZMSE-UHFFFAOYSA-N
MW172.29 g/mol
LogP2.66
Rot. Bonds6

About 2-methyl-2-pent-4-enylsulfanylpropanal

2-methyl-2-pent-4-enylsulfanylpropanal (PubChem CID 10241266) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 2-methyl-2-pent-4-enylsulfanylpropanal.

Molecular Properties

Compound Name2-methyl-2-pent-4-enylsulfanylpropanal
PubChem CID10241266
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name2-methyl-2-pent-4-enylsulfanylpropanal
SMILESC=CCCCSC(C)(C)C=O
InChIInChI=1S/C9H16OS/c1-4-5-6-7-11-9(2,3)8-10/h4,8H,1,5-7H2,2-3H3
InChIKeyXQBJUQNRPGZMSE-UHFFFAOYSA-N
XLogP2.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 52.66
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'}

Analyze 2-methyl-2-pent-4-enylsulfanylpropanal 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 2-methyl-2-pent-4-enylsulfanylpropanal?
The IUPAC name of 2-methyl-2-pent-4-enylsulfanylpropanal (CID 10241266) is 2-methyl-2-pent-4-enylsulfanylpropanal.
What is the SMILES notation for 2-methyl-2-pent-4-enylsulfanylpropanal?
The canonical SMILES for 2-methyl-2-pent-4-enylsulfanylpropanal is C=CCCCSC(C)(C)C=O.
What is the InChIKey of 2-methyl-2-pent-4-enylsulfanylpropanal?
The InChIKey is XQBJUQNRPGZMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-4-5-6-7-11-9(2,3)8-10/h4,8H,1,5-7H2,2-3H3.
What are the key properties of 2-methyl-2-pent-4-enylsulfanylpropanal?
2-methyl-2-pent-4-enylsulfanylpropanal has a molecular weight of 172.29 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-pent-4-enylsulfanylpropanal is sourced from PubChem (CID 10241266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).