(3Z,5E)-5-chloro-2-methylsulfanylhepta-1,3,5-triene

C8H11ClS — CID 143911288

IUPAC(3Z,5E)-5-chloro-2-methylsulfanylhepta-1,3,5-triene
SMILESC=C(/C=C\C(Cl)=C/C)SC
InChIInChI=1S/C8H11ClS/c1-4-8(9)6-5-7(2)10-3/h4-6H,2H2,1,3H3/b6-5-,8-4+
InChIKeyHSUSQSIWLIOEAR-QNMAEOQASA-N
MW174.70 g/mol
LogP3.56
Rot. Bonds3

About (3Z,5E)-5-chloro-2-methylsulfanylhepta-1,3,5-triene

(3Z,5E)-5-chloro-2-methylsulfanylhepta-1,3,5-triene (PubChem CID 143911288) has the molecular formula C8H11ClS and a molecular weight of 174.70 g/mol. Its IUPAC name is (3Z,5E)-5-chloro-2-methylsulfanylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5E)-5-chloro-2-methylsulfanylhepta-1,3,5-triene
PubChem CID143911288
Molecular FormulaC8H11ClS
Molecular Weight174.70 g/mol
Exact Mass174.03
IUPAC Name(3Z,5E)-5-chloro-2-methylsulfanylhepta-1,3,5-triene
SMILESC=C(/C=C\C(Cl)=C/C)SC
InChIInChI=1S/C8H11ClS/c1-4-8(9)6-5-7(2)10-3/h4-6H,2H2,1,3H3/b6-5-,8-4+
InChIKeyHSUSQSIWLIOEAR-QNMAEOQASA-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 (3Z,5E)-5-chloro-2-methylsulfanylhepta-1,3,5-triene?
The IUPAC name of (3Z,5E)-5-chloro-2-methylsulfanylhepta-1,3,5-triene (CID 143911288) is (3Z,5E)-5-chloro-2-methylsulfanylhepta-1,3,5-triene.
What is the SMILES notation for (3Z,5E)-5-chloro-2-methylsulfanylhepta-1,3,5-triene?
The canonical SMILES for (3Z,5E)-5-chloro-2-methylsulfanylhepta-1,3,5-triene is C=C(/C=C\C(Cl)=C/C)SC.
What is the InChIKey of (3Z,5E)-5-chloro-2-methylsulfanylhepta-1,3,5-triene?
The InChIKey is HSUSQSIWLIOEAR-QNMAEOQASA-N. The full InChI is InChI=1S/C8H11ClS/c1-4-8(9)6-5-7(2)10-3/h4-6H,2H2,1,3H3/b6-5-,8-4+.
What are the key properties of (3Z,5E)-5-chloro-2-methylsulfanylhepta-1,3,5-triene?
(3Z,5E)-5-chloro-2-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 (3Z,5E)-5-chloro-2-methylsulfanylhepta-1,3,5-triene is sourced from PubChem (CID 143911288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).