(1Z,3Z,5E)-5-(disulfanyl)hepta-1,3,5-trien-1-amine

C7H11NS2 — CID 146510740

IUPAC(1Z,3Z,5E)-5-(disulfanyl)hepta-1,3,5-trien-1-amine
SMILESC/C=C(\C=C/C=C\N)SS
InChIInChI=1S/C7H11NS2/c1-2-7(10-9)5-3-4-6-8/h2-6,9H,8H2,1H3/b5-3-,6-4-,7-2+
InChIKeyPVPDIRMITGQGLN-SYJQPMQRSA-N
MW173.31 g/mol
LogP2.50
Rot. Bonds3

About (1Z,3Z,5E)-5-(disulfanyl)hepta-1,3,5-trien-1-amine

(1Z,3Z,5E)-5-(disulfanyl)hepta-1,3,5-trien-1-amine (PubChem CID 146510740) has the molecular formula C7H11NS2 and a molecular weight of 173.31 g/mol. Its IUPAC name is (1Z,3Z,5E)-5-(disulfanyl)hepta-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1Z,3Z,5E)-5-(disulfanyl)hepta-1,3,5-trien-1-amine
PubChem CID146510740
Molecular FormulaC7H11NS2
Molecular Weight173.31 g/mol
Exact Mass173.03
IUPAC Name(1Z,3Z,5E)-5-(disulfanyl)hepta-1,3,5-trien-1-amine
SMILESC/C=C(\C=C/C=C\N)SS
InChIInChI=1S/C7H11NS2/c1-2-7(10-9)5-3-4-6-8/h2-6,9H,8H2,1H3/b5-3-,6-4-,7-2+
InChIKeyPVPDIRMITGQGLN-SYJQPMQRSA-N
XLogP2.50
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.31
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

Penta-1,3-dien-1-amine
CID 59750537
(1Z,3E)-1-amino-5-fluoropenta-1,3-diene-3-thiol
CID 89215648
(2Z,4Z)-5-amino-3-fluoropenta-2,4-diene-2-thiol
CID 167239417
(1E,3E)-penta-1,3-dien-1-amine
CID 21431533
(1Z,3E)-penta-1,3-dien-1-amine
CID 59448698
Penta-1,3-dien-1-amine;hydrochloride
CID 73793284
Hepta-1,3,5-trien-1-amine
CID 85668327
(1Z,3E)-3-methylsulfanylhexa-1,3,5-trien-1-amine
CID 87174308
6-methyl-2H-thiazine
CID 87765624
(3E,5Z)-6-aminohexa-1,3,5-triene-3-thiol
CID 88999259
(1E,3Z,5Z)-hepta-1,3,5-trien-1-amine
CID 89016465
(2E,4E,6E)-7-amino-4-chlorohepta-2,4,6-triene-2-thiol
CID 89175159

Frequently Asked Questions

What is the IUPAC name of (1Z,3Z,5E)-5-(disulfanyl)hepta-1,3,5-trien-1-amine?
The IUPAC name of (1Z,3Z,5E)-5-(disulfanyl)hepta-1,3,5-trien-1-amine (CID 146510740) is (1Z,3Z,5E)-5-(disulfanyl)hepta-1,3,5-trien-1-amine.
What is the SMILES notation for (1Z,3Z,5E)-5-(disulfanyl)hepta-1,3,5-trien-1-amine?
The canonical SMILES for (1Z,3Z,5E)-5-(disulfanyl)hepta-1,3,5-trien-1-amine is C/C=C(\C=C/C=C\N)SS.
What is the InChIKey of (1Z,3Z,5E)-5-(disulfanyl)hepta-1,3,5-trien-1-amine?
The InChIKey is PVPDIRMITGQGLN-SYJQPMQRSA-N. The full InChI is InChI=1S/C7H11NS2/c1-2-7(10-9)5-3-4-6-8/h2-6,9H,8H2,1H3/b5-3-,6-4-,7-2+.
What are the key properties of (1Z,3Z,5E)-5-(disulfanyl)hepta-1,3,5-trien-1-amine?
(1Z,3Z,5E)-5-(disulfanyl)hepta-1,3,5-trien-1-amine has a molecular weight of 173.31 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z,5E)-5-(disulfanyl)hepta-1,3,5-trien-1-amine is sourced from PubChem (CID 146510740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).