3-acetyl-2-methyl-3-methylsulfanylhex-5-enal

C10H16O2S — CID 24972454

IUPAC3-acetyl-2-methyl-3-methylsulfanylhex-5-enal
SMILESC=CCC(SC)(C(C)=O)C(C)C=O
InChIInChI=1S/C10H16O2S/c1-5-6-10(13-4,9(3)12)8(2)7-11/h5,7-8H,1,6H2,2-4H3
InChIKeyXIFFGMPGMNLCPD-UHFFFAOYSA-N
MW200.30 g/mol
LogP2.09
Rot. Bonds6

About 3-acetyl-2-methyl-3-methylsulfanylhex-5-enal

3-acetyl-2-methyl-3-methylsulfanylhex-5-enal (PubChem CID 24972454) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is 3-acetyl-2-methyl-3-methylsulfanylhex-5-enal.

Molecular Properties

Compound Name3-acetyl-2-methyl-3-methylsulfanylhex-5-enal
PubChem CID24972454
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC Name3-acetyl-2-methyl-3-methylsulfanylhex-5-enal
SMILESC=CCC(SC)(C(C)=O)C(C)C=O
InChIInChI=1S/C10H16O2S/c1-5-6-10(13-4,9(3)12)8(2)7-11/h5,7-8H,1,6H2,2-4H3
InChIKeyXIFFGMPGMNLCPD-UHFFFAOYSA-N
XLogP2.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-methyl-3-methylsulfanylhex-5-enal?
The IUPAC name of 3-acetyl-2-methyl-3-methylsulfanylhex-5-enal (CID 24972454) is 3-acetyl-2-methyl-3-methylsulfanylhex-5-enal.
What is the SMILES notation for 3-acetyl-2-methyl-3-methylsulfanylhex-5-enal?
The canonical SMILES for 3-acetyl-2-methyl-3-methylsulfanylhex-5-enal is C=CCC(SC)(C(C)=O)C(C)C=O.
What is the InChIKey of 3-acetyl-2-methyl-3-methylsulfanylhex-5-enal?
The InChIKey is XIFFGMPGMNLCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S/c1-5-6-10(13-4,9(3)12)8(2)7-11/h5,7-8H,1,6H2,2-4H3.
What are the key properties of 3-acetyl-2-methyl-3-methylsulfanylhex-5-enal?
3-acetyl-2-methyl-3-methylsulfanylhex-5-enal has a molecular weight of 200.30 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-methyl-3-methylsulfanylhex-5-enal is sourced from PubChem (CID 24972454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).