(2Z,4E)-1-chloro-6-methyl-4-methylsulfanylhepta-2,4-diene

C9H15ClS — CID 134377589

IUPAC(2Z,4E)-1-chloro-6-methyl-4-methylsulfanylhepta-2,4-diene
SMILESCSC(/C=C\CCl)=C/C(C)C
InChIInChI=1S/C9H15ClS/c1-8(2)7-9(11-3)5-4-6-10/h4-5,7-8H,6H2,1-3H3/b5-4-,9-7+
InChIKeyBDQGUPOXPXVCJZ-XEQCUQEESA-N
MW190.74 g/mol
LogP3.68
Rot. Bonds4

About (2Z,4E)-1-chloro-6-methyl-4-methylsulfanylhepta-2,4-diene

(2Z,4E)-1-chloro-6-methyl-4-methylsulfanylhepta-2,4-diene (PubChem CID 134377589) has the molecular formula C9H15ClS and a molecular weight of 190.74 g/mol. Its IUPAC name is (2Z,4E)-1-chloro-6-methyl-4-methylsulfanylhepta-2,4-diene.

Molecular Properties

Compound Name(2Z,4E)-1-chloro-6-methyl-4-methylsulfanylhepta-2,4-diene
PubChem CID134377589
Molecular FormulaC9H15ClS
Molecular Weight190.74 g/mol
Exact Mass190.06
IUPAC Name(2Z,4E)-1-chloro-6-methyl-4-methylsulfanylhepta-2,4-diene
SMILESCSC(/C=C\CCl)=C/C(C)C
InChIInChI=1S/C9H15ClS/c1-8(2)7-9(11-3)5-4-6-10/h4-5,7-8H,6H2,1-3H3/b5-4-,9-7+
InChIKeyBDQGUPOXPXVCJZ-XEQCUQEESA-N
XLogP3.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.74
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-1-chloro-6-methyl-4-methylsulfanylhepta-2,4-diene?
The IUPAC name of (2Z,4E)-1-chloro-6-methyl-4-methylsulfanylhepta-2,4-diene (CID 134377589) is (2Z,4E)-1-chloro-6-methyl-4-methylsulfanylhepta-2,4-diene.
What is the SMILES notation for (2Z,4E)-1-chloro-6-methyl-4-methylsulfanylhepta-2,4-diene?
The canonical SMILES for (2Z,4E)-1-chloro-6-methyl-4-methylsulfanylhepta-2,4-diene is CSC(/C=C\CCl)=C/C(C)C.
What is the InChIKey of (2Z,4E)-1-chloro-6-methyl-4-methylsulfanylhepta-2,4-diene?
The InChIKey is BDQGUPOXPXVCJZ-XEQCUQEESA-N. The full InChI is InChI=1S/C9H15ClS/c1-8(2)7-9(11-3)5-4-6-10/h4-5,7-8H,6H2,1-3H3/b5-4-,9-7+.
What are the key properties of (2Z,4E)-1-chloro-6-methyl-4-methylsulfanylhepta-2,4-diene?
(2Z,4E)-1-chloro-6-methyl-4-methylsulfanylhepta-2,4-diene has a molecular weight of 190.74 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-1-chloro-6-methyl-4-methylsulfanylhepta-2,4-diene is sourced from PubChem (CID 134377589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).