3-acetyl-3,7-dimethyl-2-sulfanyloct-6-enal

C12H20O2S — CID 150404068

IUPAC3-acetyl-3,7-dimethyl-2-sulfanyloct-6-enal
SMILESCC(=O)C(C)(CCC=C(C)C)C(S)C=O
InChIInChI=1S/C12H20O2S/c1-9(2)6-5-7-12(4,10(3)14)11(15)8-13/h6,8,11,15H,5,7H2,1-4H3
InChIKeyHEJNVRSRCXNOSR-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.83
Rot. Bonds6

About 3-acetyl-3,7-dimethyl-2-sulfanyloct-6-enal

3-acetyl-3,7-dimethyl-2-sulfanyloct-6-enal (PubChem CID 150404068) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 3-acetyl-3,7-dimethyl-2-sulfanyloct-6-enal.

Molecular Properties

Compound Name3-acetyl-3,7-dimethyl-2-sulfanyloct-6-enal
PubChem CID150404068
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name3-acetyl-3,7-dimethyl-2-sulfanyloct-6-enal
SMILESCC(=O)C(C)(CCC=C(C)C)C(S)C=O
InChIInChI=1S/C12H20O2S/c1-9(2)6-5-7-12(4,10(3)14)11(15)8-13/h6,8,11,15H,5,7H2,1-4H3
InChIKeyHEJNVRSRCXNOSR-UHFFFAOYSA-N
XLogP2.83
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-ethenyl-3,7-dimethylocta-1,6-diene
CID 13122887
2,4-dimethyl-2-(5-methylhex-4-enyl)pentanedial
CID 10823036
4,4,8-trimethylnon-7-enal
CID 121006941
acetic acid;3-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,7-dimethylocta-1,6-diene
CID 174957070
2-methyl-2-(4-methylpent-3-enyl)oct-7-enal
CID 11506828
(3R)-3,8-dimethyl-3-(methylamino)non-7-en-2-one
CID 89053063
carbonic acid;3,7-dimethylocta-1,6-dien-3-ol;hydrate
CID 174785668
2,7-dimethyl-2-prop-1-en-2-yloct-6-enoic acid
CID 175178863
(3S)-3-amino-3,7-dimethyloct-6-enal
CID 147415648
S-tert-butyl 6-methylhept-5-enethioate
CID 86189138
(2R)-3,3,7-trimethyloct-6-en-2-ol
CID 89306625
(4R)-4,8-dimethylnon-7-en-4-ol
CID 90181485

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3,7-dimethyl-2-sulfanyloct-6-enal?
The IUPAC name of 3-acetyl-3,7-dimethyl-2-sulfanyloct-6-enal (CID 150404068) is 3-acetyl-3,7-dimethyl-2-sulfanyloct-6-enal.
What is the SMILES notation for 3-acetyl-3,7-dimethyl-2-sulfanyloct-6-enal?
The canonical SMILES for 3-acetyl-3,7-dimethyl-2-sulfanyloct-6-enal is CC(=O)C(C)(CCC=C(C)C)C(S)C=O.
What is the InChIKey of 3-acetyl-3,7-dimethyl-2-sulfanyloct-6-enal?
The InChIKey is HEJNVRSRCXNOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-9(2)6-5-7-12(4,10(3)14)11(15)8-13/h6,8,11,15H,5,7H2,1-4H3.
What are the key properties of 3-acetyl-3,7-dimethyl-2-sulfanyloct-6-enal?
3-acetyl-3,7-dimethyl-2-sulfanyloct-6-enal has a molecular weight of 228.36 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3,7-dimethyl-2-sulfanyloct-6-enal is sourced from PubChem (CID 150404068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).