(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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Related Compounds

(6Z)-6-chloro-7-fluoro-3-methyl-8-methylsulfanylocta-1,4,6-triene
CID 134389863
5-Chloro-6-methyl-2-methylsulfanylcyclohexa-1,3-diene
CID 134377420
(3E,5Z)-7-chloro-2-methyl-4-methylsulfanylhepta-1,3,5-triene
CID 134377480
3-Chloro-4-methylsulfanylcyclohepta-1,3,5-triene
CID 143284598
7-Chloro-2-methylsulfanylcyclohepta-1,3,5-triene
CID 143284632
(3S)-6-chloro-3,7-dimethyl-2,3-dihydrothiepine
CID 155050833
(6R)-6-chloro-1-(2-methylpropylsulfanyl)cyclohexa-1,3-diene
CID 156446546
(3Z,6Z)-7-(3-chlorobut-1-en-2-ylsulfanyl)-5,6-dimethylhepta-1,3,6-triene
CID 167105480
5-[(E)-3-chloroprop-2-enyl]-2H-thiopyran
CID 173374374
(2E,4E)-1-chloro-5-propylsulfanylhepta-2,4-diene
CID 173930482
5-(Chloromethyl)-1-methylsulfanylcyclopenta-1,3-diene
CID 135037366
(3Z)-5-(1-chloroethyl)-2-methylidene-3-prop-2-enylidenethiophene
CID 143932323

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).