(2E,4E,6E)-8-methyl-9,9-bis(methylsulfanyl)nona-2,4,6,8-tetraenal

C12H16OS2 — CID 14546229

IUPAC(2E,4E,6E)-8-methyl-9,9-bis(methylsulfanyl)nona-2,4,6,8-tetraenal
SMILESCSC(SC)=C(C)/C=C/C=C/C=C/C=O
InChIInChI=1S/C12H16OS2/c1-11(12(14-2)15-3)9-7-5-4-6-8-10-13/h4-10H,1-3H3/b5-4+,8-6+,9-7+
InChIKeyODSLBWKNCKSUGO-WUJFNTSISA-N
MW240.39 g/mol
LogP3.81
Rot. Bonds6

About (2E,4E,6E)-8-methyl-9,9-bis(methylsulfanyl)nona-2,4,6,8-tetraenal

(2E,4E,6E)-8-methyl-9,9-bis(methylsulfanyl)nona-2,4,6,8-tetraenal (PubChem CID 14546229) has the molecular formula C12H16OS2 and a molecular weight of 240.39 g/mol. Its IUPAC name is (2E,4E,6E)-8-methyl-9,9-bis(methylsulfanyl)nona-2,4,6,8-tetraenal.

Molecular Properties

Compound Name(2E,4E,6E)-8-methyl-9,9-bis(methylsulfanyl)nona-2,4,6,8-tetraenal
PubChem CID14546229
Molecular FormulaC12H16OS2
Molecular Weight240.39 g/mol
Exact Mass240.06
IUPAC Name(2E,4E,6E)-8-methyl-9,9-bis(methylsulfanyl)nona-2,4,6,8-tetraenal
SMILESCSC(SC)=C(C)/C=C/C=C/C=C/C=O
InChIInChI=1S/C12H16OS2/c1-11(12(14-2)15-3)9-7-5-4-6-8-10-13/h4-10H,1-3H3/b5-4+,8-6+,9-7+
InChIKeyODSLBWKNCKSUGO-WUJFNTSISA-N
XLogP3.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-8-methyl-9,9-bis(methylsulfanyl)nona-2,4,6,8-tetraenal?
The IUPAC name of (2E,4E,6E)-8-methyl-9,9-bis(methylsulfanyl)nona-2,4,6,8-tetraenal (CID 14546229) is (2E,4E,6E)-8-methyl-9,9-bis(methylsulfanyl)nona-2,4,6,8-tetraenal.
What is the SMILES notation for (2E,4E,6E)-8-methyl-9,9-bis(methylsulfanyl)nona-2,4,6,8-tetraenal?
The canonical SMILES for (2E,4E,6E)-8-methyl-9,9-bis(methylsulfanyl)nona-2,4,6,8-tetraenal is CSC(SC)=C(C)/C=C/C=C/C=C/C=O.
What is the InChIKey of (2E,4E,6E)-8-methyl-9,9-bis(methylsulfanyl)nona-2,4,6,8-tetraenal?
The InChIKey is ODSLBWKNCKSUGO-WUJFNTSISA-N. The full InChI is InChI=1S/C12H16OS2/c1-11(12(14-2)15-3)9-7-5-4-6-8-10-13/h4-10H,1-3H3/b5-4+,8-6+,9-7+.
What are the key properties of (2E,4E,6E)-8-methyl-9,9-bis(methylsulfanyl)nona-2,4,6,8-tetraenal?
(2E,4E,6E)-8-methyl-9,9-bis(methylsulfanyl)nona-2,4,6,8-tetraenal has a molecular weight of 240.39 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-8-methyl-9,9-bis(methylsulfanyl)nona-2,4,6,8-tetraenal is sourced from PubChem (CID 14546229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).