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

C8H11ClS — CID 142318528

IUPAC(3E,5E)-5-chloro-4-methylsulfanylhepta-1,3,5-triene
SMILESC=C/C=C(SC)\C(Cl)=C/C
InChIInChI=1S/C8H11ClS/c1-4-6-8(10-3)7(9)5-2/h4-6H,1H2,2-3H3/b7-5+,8-6+
InChIKeyRCUVISJAXFFXBP-KQQUZDAGSA-N
MW174.70 g/mol
LogP3.56
Rot. Bonds3

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

(3E,5E)-5-chloro-4-methylsulfanylhepta-1,3,5-triene (PubChem CID 142318528) has the molecular formula C8H11ClS and a molecular weight of 174.70 g/mol. Its IUPAC name is (3E,5E)-5-chloro-4-methylsulfanylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5E)-5-chloro-4-methylsulfanylhepta-1,3,5-triene
PubChem CID142318528
Molecular FormulaC8H11ClS
Molecular Weight174.70 g/mol
Exact Mass174.03
IUPAC Name(3E,5E)-5-chloro-4-methylsulfanylhepta-1,3,5-triene
SMILESC=C/C=C(SC)\C(Cl)=C/C
InChIInChI=1S/C8H11ClS/c1-4-6-8(10-3)7(9)5-2/h4-6H,1H2,2-3H3/b7-5+,8-6+
InChIKeyRCUVISJAXFFXBP-KQQUZDAGSA-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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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 (3E,5E)-5-chloro-4-methylsulfanylhepta-1,3,5-triene?
The IUPAC name of (3E,5E)-5-chloro-4-methylsulfanylhepta-1,3,5-triene (CID 142318528) is (3E,5E)-5-chloro-4-methylsulfanylhepta-1,3,5-triene.
What is the SMILES notation for (3E,5E)-5-chloro-4-methylsulfanylhepta-1,3,5-triene?
The canonical SMILES for (3E,5E)-5-chloro-4-methylsulfanylhepta-1,3,5-triene is C=C/C=C(SC)\C(Cl)=C/C.
What is the InChIKey of (3E,5E)-5-chloro-4-methylsulfanylhepta-1,3,5-triene?
The InChIKey is RCUVISJAXFFXBP-KQQUZDAGSA-N. The full InChI is InChI=1S/C8H11ClS/c1-4-6-8(10-3)7(9)5-2/h4-6H,1H2,2-3H3/b7-5+,8-6+.
What are the key properties of (3E,5E)-5-chloro-4-methylsulfanylhepta-1,3,5-triene?
(3E,5E)-5-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 (3E,5E)-5-chloro-4-methylsulfanylhepta-1,3,5-triene is sourced from PubChem (CID 142318528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).