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

C9H13ClS — CID 143306021

IUPAC(2E,4E,6Z)-2-chloro-5-methylsulfanylocta-2,4,6-triene
SMILESC/C=C\C(=C/C=C(\C)Cl)SC
InChIInChI=1S/C9H13ClS/c1-4-5-9(11-3)7-6-8(2)10/h4-7H,1-3H3/b5-4-,8-6+,9-7+
InChIKeyTXTJWUADQPZSAQ-YJTPIVBQSA-N
MW188.72 g/mol
LogP3.95
Rot. Bonds3

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

(2E,4E,6Z)-2-chloro-5-methylsulfanylocta-2,4,6-triene (PubChem CID 143306021) has the molecular formula C9H13ClS and a molecular weight of 188.72 g/mol. Its IUPAC name is (2E,4E,6Z)-2-chloro-5-methylsulfanylocta-2,4,6-triene.

Molecular Properties

Compound Name(2E,4E,6Z)-2-chloro-5-methylsulfanylocta-2,4,6-triene
PubChem CID143306021
Molecular FormulaC9H13ClS
Molecular Weight188.72 g/mol
Exact Mass188.04
IUPAC Name(2E,4E,6Z)-2-chloro-5-methylsulfanylocta-2,4,6-triene
SMILESC/C=C\C(=C/C=C(\C)Cl)SC
InChIInChI=1S/C9H13ClS/c1-4-5-9(11-3)7-6-8(2)10/h4-7H,1-3H3/b5-4-,8-6+,9-7+
InChIKeyTXTJWUADQPZSAQ-YJTPIVBQSA-N
XLogP3.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.72
LogP ≤ 53.95
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

2-Methyl-thio-2,4-hexadiene
CID 129654531
Tetramethylthionin chloride
CID 129660854
1,9-Dimethyl methylthioninium chloride
CID 129847509
3-Chloro-5-fluoro-4-methylsulfanylhepta-1,3,5-triene
CID 123605818
(2E,4Z)-2-(1-chloro-1-fluoroethyl)sulfanylhexa-2,4-diene
CID 139417196
(1E)-1-butylsulfanyl-1-chlorobuta-1,3-diene
CID 134920888
(3Z,5E)-4-methylsulfanylhepta-1,3,5-triene
CID 59083497
(2E,4Z)-2-methylsulfanylhexa-2,4-diene
CID 59943686
2-Methylsulfanylhexa-2,4-diene
CID 72602617
(1E,3Z)-1-chloro-4-methylsulfanylpenta-1,3-diene
CID 87152904
(3Z)-4-methylsulfanylpenta-1,3-diene
CID 87276761
4-Methylsulfanylpenta-1,3-diene
CID 87276762

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z)-2-chloro-5-methylsulfanylocta-2,4,6-triene?
The IUPAC name of (2E,4E,6Z)-2-chloro-5-methylsulfanylocta-2,4,6-triene (CID 143306021) is (2E,4E,6Z)-2-chloro-5-methylsulfanylocta-2,4,6-triene.
What is the SMILES notation for (2E,4E,6Z)-2-chloro-5-methylsulfanylocta-2,4,6-triene?
The canonical SMILES for (2E,4E,6Z)-2-chloro-5-methylsulfanylocta-2,4,6-triene is C/C=C\C(=C/C=C(\C)Cl)SC.
What is the InChIKey of (2E,4E,6Z)-2-chloro-5-methylsulfanylocta-2,4,6-triene?
The InChIKey is TXTJWUADQPZSAQ-YJTPIVBQSA-N. The full InChI is InChI=1S/C9H13ClS/c1-4-5-9(11-3)7-6-8(2)10/h4-7H,1-3H3/b5-4-,8-6+,9-7+.
What are the key properties of (2E,4E,6Z)-2-chloro-5-methylsulfanylocta-2,4,6-triene?
(2E,4E,6Z)-2-chloro-5-methylsulfanylocta-2,4,6-triene has a molecular weight of 188.72 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6Z)-2-chloro-5-methylsulfanylocta-2,4,6-triene is sourced from PubChem (CID 143306021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).