(2E,4E,6E)-7-amino-4-chlorohepta-2,4,6-triene-2-thiol

C7H10ClNS — CID 89175159

IUPAC(2E,4E,6E)-7-amino-4-chlorohepta-2,4,6-triene-2-thiol
SMILESC/C(S)=C\C(Cl)=C/C=C/N
InChIInChI=1S/C7H10ClNS/c1-6(10)5-7(8)3-2-4-9/h2-5,10H,9H2,1H3/b4-2+,6-5+,7-3+
InChIKeyXHDPHQTWUJOWSM-YZUJEAJNSA-N
MW175.68 g/mol
LogP2.42
Rot. Bonds2

About (2E,4E,6E)-7-amino-4-chlorohepta-2,4,6-triene-2-thiol

(2E,4E,6E)-7-amino-4-chlorohepta-2,4,6-triene-2-thiol (PubChem CID 89175159) has the molecular formula C7H10ClNS and a molecular weight of 175.68 g/mol. Its IUPAC name is (2E,4E,6E)-7-amino-4-chlorohepta-2,4,6-triene-2-thiol.

Molecular Properties

Compound Name(2E,4E,6E)-7-amino-4-chlorohepta-2,4,6-triene-2-thiol
PubChem CID89175159
Molecular FormulaC7H10ClNS
Molecular Weight175.68 g/mol
Exact Mass175.02
IUPAC Name(2E,4E,6E)-7-amino-4-chlorohepta-2,4,6-triene-2-thiol
SMILESC/C(S)=C\C(Cl)=C/C=C/N
InChIInChI=1S/C7H10ClNS/c1-6(10)5-7(8)3-2-4-9/h2-5,10H,9H2,1H3/b4-2+,6-5+,7-3+
InChIKeyXHDPHQTWUJOWSM-YZUJEAJNSA-N
XLogP2.42
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.68
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (2E,4E,6E)-7-amino-4-chlorohepta-2,4,6-triene-2-thiol?
The IUPAC name of (2E,4E,6E)-7-amino-4-chlorohepta-2,4,6-triene-2-thiol (CID 89175159) is (2E,4E,6E)-7-amino-4-chlorohepta-2,4,6-triene-2-thiol.
What is the SMILES notation for (2E,4E,6E)-7-amino-4-chlorohepta-2,4,6-triene-2-thiol?
The canonical SMILES for (2E,4E,6E)-7-amino-4-chlorohepta-2,4,6-triene-2-thiol is C/C(S)=C\C(Cl)=C/C=C/N.
What is the InChIKey of (2E,4E,6E)-7-amino-4-chlorohepta-2,4,6-triene-2-thiol?
The InChIKey is XHDPHQTWUJOWSM-YZUJEAJNSA-N. The full InChI is InChI=1S/C7H10ClNS/c1-6(10)5-7(8)3-2-4-9/h2-5,10H,9H2,1H3/b4-2+,6-5+,7-3+.
What are the key properties of (2E,4E,6E)-7-amino-4-chlorohepta-2,4,6-triene-2-thiol?
(2E,4E,6E)-7-amino-4-chlorohepta-2,4,6-triene-2-thiol has a molecular weight of 175.68 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-amino-4-chlorohepta-2,4,6-triene-2-thiol is sourced from PubChem (CID 89175159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).