(1E,3E,5Z)-1-chlorohepta-1,3,5-triene-4-thiol

C7H9ClS — CID 89391295

IUPAC(1E,3E,5Z)-1-chlorohepta-1,3,5-triene-4-thiol
SMILESC/C=C\C(S)=C/C=C/Cl
InChIInChI=1S/C7H9ClS/c1-2-4-7(9)5-3-6-8/h2-6,9H,1H3/b4-2-,6-3+,7-5+
InChIKeyCCXRUQGEALNXLW-QFDREYBASA-N
MW160.67 g/mol
LogP3.13
Rot. Bonds2

About (1E,3E,5Z)-1-chlorohepta-1,3,5-triene-4-thiol

(1E,3E,5Z)-1-chlorohepta-1,3,5-triene-4-thiol (PubChem CID 89391295) has the molecular formula C7H9ClS and a molecular weight of 160.67 g/mol. Its IUPAC name is (1E,3E,5Z)-1-chlorohepta-1,3,5-triene-4-thiol.

Molecular Properties

Compound Name(1E,3E,5Z)-1-chlorohepta-1,3,5-triene-4-thiol
PubChem CID89391295
Molecular FormulaC7H9ClS
Molecular Weight160.67 g/mol
Exact Mass160.01
IUPAC Name(1E,3E,5Z)-1-chlorohepta-1,3,5-triene-4-thiol
SMILESC/C=C\C(S)=C/C=C/Cl
InChIInChI=1S/C7H9ClS/c1-2-4-7(9)5-3-6-8/h2-6,9H,1H3/b4-2-,6-3+,7-5+
InChIKeyCCXRUQGEALNXLW-QFDREYBASA-N
XLogP3.13
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.67
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3E,5Z)-1-chlorohepta-1,3,5-triene-4-thiol?
The IUPAC name of (1E,3E,5Z)-1-chlorohepta-1,3,5-triene-4-thiol (CID 89391295) is (1E,3E,5Z)-1-chlorohepta-1,3,5-triene-4-thiol.
What is the SMILES notation for (1E,3E,5Z)-1-chlorohepta-1,3,5-triene-4-thiol?
The canonical SMILES for (1E,3E,5Z)-1-chlorohepta-1,3,5-triene-4-thiol is C/C=C\C(S)=C/C=C/Cl.
What is the InChIKey of (1E,3E,5Z)-1-chlorohepta-1,3,5-triene-4-thiol?
The InChIKey is CCXRUQGEALNXLW-QFDREYBASA-N. The full InChI is InChI=1S/C7H9ClS/c1-2-4-7(9)5-3-6-8/h2-6,9H,1H3/b4-2-,6-3+,7-5+.
What are the key properties of (1E,3E,5Z)-1-chlorohepta-1,3,5-triene-4-thiol?
(1E,3E,5Z)-1-chlorohepta-1,3,5-triene-4-thiol has a molecular weight of 160.67 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,5Z)-1-chlorohepta-1,3,5-triene-4-thiol is sourced from PubChem (CID 89391295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).