(3Z,5E)-5-chlorohepta-1,3,5-triene-2-thiol

C7H9ClS — CID 89308104

IUPAC(3Z,5E)-5-chlorohepta-1,3,5-triene-2-thiol
SMILESC=C(S)/C=C\C(Cl)=C/C
InChIInChI=1S/C7H9ClS/c1-3-7(8)5-4-6(2)9/h3-5,9H,2H2,1H3/b5-4-,7-3+
InChIKeyMADJOFVLNXOHSY-SBYNAHCQSA-N
MW160.67 g/mol
LogP3.13
Rot. Bonds2

About (3Z,5E)-5-chlorohepta-1,3,5-triene-2-thiol

(3Z,5E)-5-chlorohepta-1,3,5-triene-2-thiol (PubChem CID 89308104) has the molecular formula C7H9ClS and a molecular weight of 160.67 g/mol. Its IUPAC name is (3Z,5E)-5-chlorohepta-1,3,5-triene-2-thiol.

Molecular Properties

Compound Name(3Z,5E)-5-chlorohepta-1,3,5-triene-2-thiol
PubChem CID89308104
Molecular FormulaC7H9ClS
Molecular Weight160.67 g/mol
Exact Mass160.01
IUPAC Name(3Z,5E)-5-chlorohepta-1,3,5-triene-2-thiol
SMILESC=C(S)/C=C\C(Cl)=C/C
InChIInChI=1S/C7H9ClS/c1-3-7(8)5-4-6(2)9/h3-5,9H,2H2,1H3/b5-4-,7-3+
InChIKeyMADJOFVLNXOHSY-SBYNAHCQSA-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 (3Z,5E)-5-chlorohepta-1,3,5-triene-2-thiol?
The IUPAC name of (3Z,5E)-5-chlorohepta-1,3,5-triene-2-thiol (CID 89308104) is (3Z,5E)-5-chlorohepta-1,3,5-triene-2-thiol.
What is the SMILES notation for (3Z,5E)-5-chlorohepta-1,3,5-triene-2-thiol?
The canonical SMILES for (3Z,5E)-5-chlorohepta-1,3,5-triene-2-thiol is C=C(S)/C=C\C(Cl)=C/C.
What is the InChIKey of (3Z,5E)-5-chlorohepta-1,3,5-triene-2-thiol?
The InChIKey is MADJOFVLNXOHSY-SBYNAHCQSA-N. The full InChI is InChI=1S/C7H9ClS/c1-3-7(8)5-4-6(2)9/h3-5,9H,2H2,1H3/b5-4-,7-3+.
What are the key properties of (3Z,5E)-5-chlorohepta-1,3,5-triene-2-thiol?
(3Z,5E)-5-chlorohepta-1,3,5-triene-2-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 (3Z,5E)-5-chlorohepta-1,3,5-triene-2-thiol is sourced from PubChem (CID 89308104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).