3-methoxy-2,4-dimethyl-1-methylsulfanylpenta-1,3-diene

C9H16OS — CID 123874128

IUPAC3-methoxy-2,4-dimethyl-1-methylsulfanylpenta-1,3-diene
SMILESCOC(C(C)=CSC)=C(C)C
InChIInChI=1S/C9H16OS/c1-7(2)9(10-4)8(3)6-11-5/h6H,1-5H3
InChIKeyVYKDWLKHJCLIQS-UHFFFAOYSA-N
MW172.29 g/mol
LogP3.19
Rot. Bonds3

About 3-methoxy-2,4-dimethyl-1-methylsulfanylpenta-1,3-diene

3-methoxy-2,4-dimethyl-1-methylsulfanylpenta-1,3-diene (PubChem CID 123874128) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 3-methoxy-2,4-dimethyl-1-methylsulfanylpenta-1,3-diene.

Molecular Properties

Compound Name3-methoxy-2,4-dimethyl-1-methylsulfanylpenta-1,3-diene
PubChem CID123874128
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name3-methoxy-2,4-dimethyl-1-methylsulfanylpenta-1,3-diene
SMILESCOC(C(C)=CSC)=C(C)C
InChIInChI=1S/C9H16OS/c1-7(2)9(10-4)8(3)6-11-5/h6H,1-5H3
InChIKeyVYKDWLKHJCLIQS-UHFFFAOYSA-N
XLogP3.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2,4-dimethyl-1-methylsulfanylpenta-1,3-diene?
The IUPAC name of 3-methoxy-2,4-dimethyl-1-methylsulfanylpenta-1,3-diene (CID 123874128) is 3-methoxy-2,4-dimethyl-1-methylsulfanylpenta-1,3-diene.
What is the SMILES notation for 3-methoxy-2,4-dimethyl-1-methylsulfanylpenta-1,3-diene?
The canonical SMILES for 3-methoxy-2,4-dimethyl-1-methylsulfanylpenta-1,3-diene is COC(C(C)=CSC)=C(C)C.
What is the InChIKey of 3-methoxy-2,4-dimethyl-1-methylsulfanylpenta-1,3-diene?
The InChIKey is VYKDWLKHJCLIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-7(2)9(10-4)8(3)6-11-5/h6H,1-5H3.
What are the key properties of 3-methoxy-2,4-dimethyl-1-methylsulfanylpenta-1,3-diene?
3-methoxy-2,4-dimethyl-1-methylsulfanylpenta-1,3-diene has a molecular weight of 172.29 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2,4-dimethyl-1-methylsulfanylpenta-1,3-diene is sourced from PubChem (CID 123874128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).