(1E,3Z,5E)-1-chloro-4-methylsulfanylhepta-1,3,5-triene

C8H11ClS — CID 143309037

IUPAC(1E,3Z,5E)-1-chloro-4-methylsulfanylhepta-1,3,5-triene
SMILESC/C=C/C(=C/C=C/Cl)SC
InChIInChI=1S/C8H11ClS/c1-3-5-8(10-2)6-4-7-9/h3-7H,1-2H3/b5-3+,7-4+,8-6-
InChIKeyDHEIHAWBDXXWJN-JRSMCYRKSA-N
MW174.70 g/mol
LogP3.56
Rot. Bonds3

About (1E,3Z,5E)-1-chloro-4-methylsulfanylhepta-1,3,5-triene

(1E,3Z,5E)-1-chloro-4-methylsulfanylhepta-1,3,5-triene (PubChem CID 143309037) has the molecular formula C8H11ClS and a molecular weight of 174.70 g/mol. Its IUPAC name is (1E,3Z,5E)-1-chloro-4-methylsulfanylhepta-1,3,5-triene.

Molecular Properties

Compound Name(1E,3Z,5E)-1-chloro-4-methylsulfanylhepta-1,3,5-triene
PubChem CID143309037
Molecular FormulaC8H11ClS
Molecular Weight174.70 g/mol
Exact Mass174.03
IUPAC Name(1E,3Z,5E)-1-chloro-4-methylsulfanylhepta-1,3,5-triene
SMILESC/C=C/C(=C/C=C/Cl)SC
InChIInChI=1S/C8H11ClS/c1-3-5-8(10-2)6-4-7-9/h3-7H,1-2H3/b5-3+,7-4+,8-6-
InChIKeyDHEIHAWBDXXWJN-JRSMCYRKSA-N
XLogP3.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.70
LogP ≤ 53.56
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 (1E,3Z,5E)-1-chloro-4-methylsulfanylhepta-1,3,5-triene?
The IUPAC name of (1E,3Z,5E)-1-chloro-4-methylsulfanylhepta-1,3,5-triene (CID 143309037) is (1E,3Z,5E)-1-chloro-4-methylsulfanylhepta-1,3,5-triene.
What is the SMILES notation for (1E,3Z,5E)-1-chloro-4-methylsulfanylhepta-1,3,5-triene?
The canonical SMILES for (1E,3Z,5E)-1-chloro-4-methylsulfanylhepta-1,3,5-triene is C/C=C/C(=C/C=C/Cl)SC.
What is the InChIKey of (1E,3Z,5E)-1-chloro-4-methylsulfanylhepta-1,3,5-triene?
The InChIKey is DHEIHAWBDXXWJN-JRSMCYRKSA-N. The full InChI is InChI=1S/C8H11ClS/c1-3-5-8(10-2)6-4-7-9/h3-7H,1-2H3/b5-3+,7-4+,8-6-.
What are the key properties of (1E,3Z,5E)-1-chloro-4-methylsulfanylhepta-1,3,5-triene?
(1E,3Z,5E)-1-chloro-4-methylsulfanylhepta-1,3,5-triene has a molecular weight of 174.70 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z,5E)-1-chloro-4-methylsulfanylhepta-1,3,5-triene is sourced from PubChem (CID 143309037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).