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

C8H11ClS — CID 142250745

IUPAC(1E,3E,5E)-1-chloro-1-methylsulfanylhepta-1,3,5-triene
SMILESC/C=C/C=C/C=C(/Cl)SC
InChIInChI=1S/C8H11ClS/c1-3-4-5-6-7-8(9)10-2/h3-7H,1-2H3/b4-3+,6-5+,8-7-
InChIKeyVCABWJBRNGXOPG-CQXHLCGLSA-N
MW174.70 g/mol
LogP3.56
Rot. Bonds3

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

(1E,3E,5E)-1-chloro-1-methylsulfanylhepta-1,3,5-triene (PubChem CID 142250745) has the molecular formula C8H11ClS and a molecular weight of 174.70 g/mol. Its IUPAC name is (1E,3E,5E)-1-chloro-1-methylsulfanylhepta-1,3,5-triene.

Molecular Properties

Compound Name(1E,3E,5E)-1-chloro-1-methylsulfanylhepta-1,3,5-triene
PubChem CID142250745
Molecular FormulaC8H11ClS
Molecular Weight174.70 g/mol
Exact Mass174.03
IUPAC Name(1E,3E,5E)-1-chloro-1-methylsulfanylhepta-1,3,5-triene
SMILESC/C=C/C=C/C=C(/Cl)SC
InChIInChI=1S/C8H11ClS/c1-3-4-5-6-7-8(9)10-2/h3-7H,1-2H3/b4-3+,6-5+,8-7-
InChIKeyVCABWJBRNGXOPG-CQXHLCGLSA-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

Tetramethylthionin chloride
CID 129660854
Methylthionin chloride
CID 129852088
3-Chloro-5-fluoro-4-methylsulfanylhepta-1,3,5-triene
CID 123605818
(3Z,5E)-4-methylsulfanylhepta-1,3,5-triene
CID 59083497
1-Methylthionin-1-ium chloride
CID 74069729
(1E,3Z)-1-chloro-4-methylsulfanylpenta-1,3-diene
CID 87152904
(3Z,5Z)-2-methylsulfanylhepta-1,3,5-triene
CID 88286567
(1Z,3E)-1-[(1E)-buta-1,3-dienyl]sulfanylpenta-1,3-diene
CID 89037486
(3Z,5E)-6-methylsulfanylhepta-1,3,5-triene
CID 89153733
(3Z,5E)-5-chlorohepta-1,3,5-triene-2-thiol
CID 89308104
(3Z,5E)-5-methylsulfanylhepta-1,3,5-triene
CID 89470383
(3E,5Z)-3-methylsulfanylhepta-1,3,5-triene
CID 89470385

Frequently Asked Questions

What is the IUPAC name of (1E,3E,5E)-1-chloro-1-methylsulfanylhepta-1,3,5-triene?
The IUPAC name of (1E,3E,5E)-1-chloro-1-methylsulfanylhepta-1,3,5-triene (CID 142250745) is (1E,3E,5E)-1-chloro-1-methylsulfanylhepta-1,3,5-triene.
What is the SMILES notation for (1E,3E,5E)-1-chloro-1-methylsulfanylhepta-1,3,5-triene?
The canonical SMILES for (1E,3E,5E)-1-chloro-1-methylsulfanylhepta-1,3,5-triene is C/C=C/C=C/C=C(/Cl)SC.
What is the InChIKey of (1E,3E,5E)-1-chloro-1-methylsulfanylhepta-1,3,5-triene?
The InChIKey is VCABWJBRNGXOPG-CQXHLCGLSA-N. The full InChI is InChI=1S/C8H11ClS/c1-3-4-5-6-7-8(9)10-2/h3-7H,1-2H3/b4-3+,6-5+,8-7-.
What are the key properties of (1E,3E,5E)-1-chloro-1-methylsulfanylhepta-1,3,5-triene?
(1E,3E,5E)-1-chloro-1-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,3E,5E)-1-chloro-1-methylsulfanylhepta-1,3,5-triene is sourced from PubChem (CID 142250745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).