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

C8H14S — CID 6713737

IUPAC2,4-dimethyl-3-methylsulfanylpenta-1,4-diene
SMILESC=C(C)C(SC)C(=C)C
InChIInChI=1S/C8H14S/c1-6(2)8(9-5)7(3)4/h8H,1,3H2,2,4-5H3
InChIKeySZHFPCQWUPBQCW-UHFFFAOYSA-N
MW142.27 g/mol
LogP2.87
Rot. Bonds3

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

2,4-dimethyl-3-methylsulfanylpenta-1,4-diene (PubChem CID 6713737) has the molecular formula C8H14S and a molecular weight of 142.27 g/mol. Its IUPAC name is 2,4-dimethyl-3-methylsulfanylpenta-1,4-diene.

Molecular Properties

Compound Name2,4-dimethyl-3-methylsulfanylpenta-1,4-diene
PubChem CID6713737
Molecular FormulaC8H14S
Molecular Weight142.27 g/mol
Exact Mass142.08
IUPAC Name2,4-dimethyl-3-methylsulfanylpenta-1,4-diene
SMILESC=C(C)C(SC)C(=C)C
InChIInChI=1S/C8H14S/c1-6(2)8(9-5)7(3)4/h8H,1,3H2,2,4-5H3
InChIKeySZHFPCQWUPBQCW-UHFFFAOYSA-N
XLogP2.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3-methylsulfanylpenta-1,4-diene?
The IUPAC name of 2,4-dimethyl-3-methylsulfanylpenta-1,4-diene (CID 6713737) is 2,4-dimethyl-3-methylsulfanylpenta-1,4-diene.
What is the SMILES notation for 2,4-dimethyl-3-methylsulfanylpenta-1,4-diene?
The canonical SMILES for 2,4-dimethyl-3-methylsulfanylpenta-1,4-diene is C=C(C)C(SC)C(=C)C.
What is the InChIKey of 2,4-dimethyl-3-methylsulfanylpenta-1,4-diene?
The InChIKey is SZHFPCQWUPBQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14S/c1-6(2)8(9-5)7(3)4/h8H,1,3H2,2,4-5H3.
What are the key properties of 2,4-dimethyl-3-methylsulfanylpenta-1,4-diene?
2,4-dimethyl-3-methylsulfanylpenta-1,4-diene has a molecular weight of 142.27 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3-methylsulfanylpenta-1,4-diene is sourced from PubChem (CID 6713737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).