(2E,4E,6Z)-5-chloro-1-methylsulfanylocta-2,4,6-triene

C9H13ClS — CID 142935994

IUPAC(2E,4E,6Z)-5-chloro-1-methylsulfanylocta-2,4,6-triene
SMILESC/C=C\C(Cl)=C/C=C/CSC
InChIInChI=1S/C9H13ClS/c1-3-6-9(10)7-4-5-8-11-2/h3-7H,8H2,1-2H3/b5-4+,6-3-,9-7+
InChIKeyTYMNIWHVJIRWOE-NACSTDFMSA-N
MW188.72 g/mol
LogP3.60
Rot. Bonds4

About (2E,4E,6Z)-5-chloro-1-methylsulfanylocta-2,4,6-triene

(2E,4E,6Z)-5-chloro-1-methylsulfanylocta-2,4,6-triene (PubChem CID 142935994) has the molecular formula C9H13ClS and a molecular weight of 188.72 g/mol. Its IUPAC name is (2E,4E,6Z)-5-chloro-1-methylsulfanylocta-2,4,6-triene.

Molecular Properties

Compound Name(2E,4E,6Z)-5-chloro-1-methylsulfanylocta-2,4,6-triene
PubChem CID142935994
Molecular FormulaC9H13ClS
Molecular Weight188.72 g/mol
Exact Mass188.04
IUPAC Name(2E,4E,6Z)-5-chloro-1-methylsulfanylocta-2,4,6-triene
SMILESC/C=C\C(Cl)=C/C=C/CSC
InChIInChI=1S/C9H13ClS/c1-3-6-9(10)7-4-5-8-11-2/h3-7H,8H2,1-2H3/b5-4+,6-3-,9-7+
InChIKeyTYMNIWHVJIRWOE-NACSTDFMSA-N
XLogP3.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.72
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 86628030
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CID 129660854
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CID 123605818
(1E)-1-butylsulfanyl-1-chlorobuta-1,3-diene
CID 134920888
(1E,3E)-1-chloro-1-prop-2-enylsulfanyl-4-propylsulfanylbuta-1,3-diene
CID 134921058
(Z)-1-[(Z)-1,2-dichloroprop-1-enyl]sulfanylbut-2-ene
CID 134988828
(3E)-5-methylsulfanylpenta-1,3-diene
CID 13023538
(3Z)-5-methylsulfanylpenta-1,3-diene
CID 13023539
6-chloro-2H-thiopyran
CID 53848610
2-Chloro-1-methylsulfanylbut-2-ene
CID 54391100
(3Z,5E)-4-methylsulfanylhepta-1,3,5-triene
CID 59083497

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z)-5-chloro-1-methylsulfanylocta-2,4,6-triene?
The IUPAC name of (2E,4E,6Z)-5-chloro-1-methylsulfanylocta-2,4,6-triene (CID 142935994) is (2E,4E,6Z)-5-chloro-1-methylsulfanylocta-2,4,6-triene.
What is the SMILES notation for (2E,4E,6Z)-5-chloro-1-methylsulfanylocta-2,4,6-triene?
The canonical SMILES for (2E,4E,6Z)-5-chloro-1-methylsulfanylocta-2,4,6-triene is C/C=C\C(Cl)=C/C=C/CSC.
What is the InChIKey of (2E,4E,6Z)-5-chloro-1-methylsulfanylocta-2,4,6-triene?
The InChIKey is TYMNIWHVJIRWOE-NACSTDFMSA-N. The full InChI is InChI=1S/C9H13ClS/c1-3-6-9(10)7-4-5-8-11-2/h3-7H,8H2,1-2H3/b5-4+,6-3-,9-7+.
What are the key properties of (2E,4E,6Z)-5-chloro-1-methylsulfanylocta-2,4,6-triene?
(2E,4E,6Z)-5-chloro-1-methylsulfanylocta-2,4,6-triene has a molecular weight of 188.72 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6Z)-5-chloro-1-methylsulfanylocta-2,4,6-triene is sourced from PubChem (CID 142935994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).