(3E,5Z)-6-aminohexa-1,3,5-triene-3-thiol

C6H9NS — CID 88999259

IUPAC(3E,5Z)-6-aminohexa-1,3,5-triene-3-thiol
SMILESC=C/C(S)=C\C=C/N
InChIInChI=1S/C6H9NS/c1-2-6(8)4-3-5-7/h2-5,8H,1,7H2/b5-3-,6-4+
InChIKeyHDWOJWZXNISOQL-CIIODKQPSA-N
MW127.21 g/mol
LogP1.46
Rot. Bonds2

About (3E,5Z)-6-aminohexa-1,3,5-triene-3-thiol

(3E,5Z)-6-aminohexa-1,3,5-triene-3-thiol (PubChem CID 88999259) has the molecular formula C6H9NS and a molecular weight of 127.21 g/mol. Its IUPAC name is (3E,5Z)-6-aminohexa-1,3,5-triene-3-thiol.

Molecular Properties

Compound Name(3E,5Z)-6-aminohexa-1,3,5-triene-3-thiol
PubChem CID88999259
Molecular FormulaC6H9NS
Molecular Weight127.21 g/mol
Exact Mass127.05
IUPAC Name(3E,5Z)-6-aminohexa-1,3,5-triene-3-thiol
SMILESC=C/C(S)=C\C=C/N
InChIInChI=1S/C6H9NS/c1-2-6(8)4-3-5-7/h2-5,8H,1,7H2/b5-3-,6-4+
InChIKeyHDWOJWZXNISOQL-CIIODKQPSA-N
XLogP1.46
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
LogP ≤ 51.46
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,5Z)-6-aminohexa-1,3,5-triene-3-thiol?
The IUPAC name of (3E,5Z)-6-aminohexa-1,3,5-triene-3-thiol (CID 88999259) is (3E,5Z)-6-aminohexa-1,3,5-triene-3-thiol.
What is the SMILES notation for (3E,5Z)-6-aminohexa-1,3,5-triene-3-thiol?
The canonical SMILES for (3E,5Z)-6-aminohexa-1,3,5-triene-3-thiol is C=C/C(S)=C\C=C/N.
What is the InChIKey of (3E,5Z)-6-aminohexa-1,3,5-triene-3-thiol?
The InChIKey is HDWOJWZXNISOQL-CIIODKQPSA-N. The full InChI is InChI=1S/C6H9NS/c1-2-6(8)4-3-5-7/h2-5,8H,1,7H2/b5-3-,6-4+.
What are the key properties of (3E,5Z)-6-aminohexa-1,3,5-triene-3-thiol?
(3E,5Z)-6-aminohexa-1,3,5-triene-3-thiol has a molecular weight of 127.21 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-6-aminohexa-1,3,5-triene-3-thiol is sourced from PubChem (CID 88999259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).