(4E,6E)-2,7-dimethyl-4-methylsulfanylnona-2,4,6-triene

C12H20S — CID 88885973

IUPAC(4E,6E)-2,7-dimethyl-4-methylsulfanylnona-2,4,6-triene
SMILESCC/C(C)=C/C=C(\C=C(C)C)SC
InChIInChI=1S/C12H20S/c1-6-11(4)7-8-12(13-5)9-10(2)3/h7-9H,6H2,1-5H3/b11-7+,12-8+
InChIKeyKDZQDWIIWRIGCS-MKICQXMISA-N
MW196.36 g/mol
LogP4.56
Rot. Bonds4

About (4E,6E)-2,7-dimethyl-4-methylsulfanylnona-2,4,6-triene

(4E,6E)-2,7-dimethyl-4-methylsulfanylnona-2,4,6-triene (PubChem CID 88885973) has the molecular formula C12H20S and a molecular weight of 196.36 g/mol. Its IUPAC name is (4E,6E)-2,7-dimethyl-4-methylsulfanylnona-2,4,6-triene.

Molecular Properties

Compound Name(4E,6E)-2,7-dimethyl-4-methylsulfanylnona-2,4,6-triene
PubChem CID88885973
Molecular FormulaC12H20S
Molecular Weight196.36 g/mol
Exact Mass196.13
IUPAC Name(4E,6E)-2,7-dimethyl-4-methylsulfanylnona-2,4,6-triene
SMILESCC/C(C)=C/C=C(\C=C(C)C)SC
InChIInChI=1S/C12H20S/c1-6-11(4)7-8-12(13-5)9-10(2)3/h7-9H,6H2,1-5H3/b11-7+,12-8+
InChIKeyKDZQDWIIWRIGCS-MKICQXMISA-N
XLogP4.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.36
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,6E)-2,7-dimethyl-4-methylsulfanylnona-2,4,6-triene?
The IUPAC name of (4E,6E)-2,7-dimethyl-4-methylsulfanylnona-2,4,6-triene (CID 88885973) is (4E,6E)-2,7-dimethyl-4-methylsulfanylnona-2,4,6-triene.
What is the SMILES notation for (4E,6E)-2,7-dimethyl-4-methylsulfanylnona-2,4,6-triene?
The canonical SMILES for (4E,6E)-2,7-dimethyl-4-methylsulfanylnona-2,4,6-triene is CC/C(C)=C/C=C(\C=C(C)C)SC.
What is the InChIKey of (4E,6E)-2,7-dimethyl-4-methylsulfanylnona-2,4,6-triene?
The InChIKey is KDZQDWIIWRIGCS-MKICQXMISA-N. The full InChI is InChI=1S/C12H20S/c1-6-11(4)7-8-12(13-5)9-10(2)3/h7-9H,6H2,1-5H3/b11-7+,12-8+.
What are the key properties of (4E,6E)-2,7-dimethyl-4-methylsulfanylnona-2,4,6-triene?
(4E,6E)-2,7-dimethyl-4-methylsulfanylnona-2,4,6-triene has a molecular weight of 196.36 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-2,7-dimethyl-4-methylsulfanylnona-2,4,6-triene is sourced from PubChem (CID 88885973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).