(3E,5E,7E)-2-amino-6,8-dichloronona-3,5,7-triene-1-thiol

C9H13Cl2NS — CID 88578804

IUPAC(3E,5E,7E)-2-amino-6,8-dichloronona-3,5,7-triene-1-thiol
SMILESC/C(Cl)=C\C(Cl)=C/C=C/C(N)CS
InChIInChI=1S/C9H13Cl2NS/c1-7(10)5-8(11)3-2-4-9(12)6-13/h2-5,9,13H,6,12H2,1H3/b4-2+,7-5+,8-3+
InChIKeyUIANXFSDJVKGDE-WRYXOREZSA-N
MW238.18 g/mol
LogP3.07
Rot. Bonds4

About (3E,5E,7E)-2-amino-6,8-dichloronona-3,5,7-triene-1-thiol

(3E,5E,7E)-2-amino-6,8-dichloronona-3,5,7-triene-1-thiol (PubChem CID 88578804) has the molecular formula C9H13Cl2NS and a molecular weight of 238.18 g/mol. Its IUPAC name is (3E,5E,7E)-2-amino-6,8-dichloronona-3,5,7-triene-1-thiol.

Molecular Properties

Compound Name(3E,5E,7E)-2-amino-6,8-dichloronona-3,5,7-triene-1-thiol
PubChem CID88578804
Molecular FormulaC9H13Cl2NS
Molecular Weight238.18 g/mol
Exact Mass237.01
IUPAC Name(3E,5E,7E)-2-amino-6,8-dichloronona-3,5,7-triene-1-thiol
SMILESC/C(Cl)=C\C(Cl)=C/C=C/C(N)CS
InChIInChI=1S/C9H13Cl2NS/c1-7(10)5-8(11)3-2-4-9(12)6-13/h2-5,9,13H,6,12H2,1H3/b4-2+,7-5+,8-3+
InChIKeyUIANXFSDJVKGDE-WRYXOREZSA-N
XLogP3.07
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.18
LogP ≤ 53.07
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 (3E,5E,7E)-2-amino-6,8-dichloronona-3,5,7-triene-1-thiol?
The IUPAC name of (3E,5E,7E)-2-amino-6,8-dichloronona-3,5,7-triene-1-thiol (CID 88578804) is (3E,5E,7E)-2-amino-6,8-dichloronona-3,5,7-triene-1-thiol.
What is the SMILES notation for (3E,5E,7E)-2-amino-6,8-dichloronona-3,5,7-triene-1-thiol?
The canonical SMILES for (3E,5E,7E)-2-amino-6,8-dichloronona-3,5,7-triene-1-thiol is C/C(Cl)=C\C(Cl)=C/C=C/C(N)CS.
What is the InChIKey of (3E,5E,7E)-2-amino-6,8-dichloronona-3,5,7-triene-1-thiol?
The InChIKey is UIANXFSDJVKGDE-WRYXOREZSA-N. The full InChI is InChI=1S/C9H13Cl2NS/c1-7(10)5-8(11)3-2-4-9(12)6-13/h2-5,9,13H,6,12H2,1H3/b4-2+,7-5+,8-3+.
What are the key properties of (3E,5E,7E)-2-amino-6,8-dichloronona-3,5,7-triene-1-thiol?
(3E,5E,7E)-2-amino-6,8-dichloronona-3,5,7-triene-1-thiol has a molecular weight of 238.18 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E)-2-amino-6,8-dichloronona-3,5,7-triene-1-thiol is sourced from PubChem (CID 88578804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).