(2Z,4Z)-N-[2-(disulfanyl)ethyl]hexa-2,4-dien-2-amine

C8H15NS2 — CID 89328144

IUPAC(2Z,4Z)-N-[2-(disulfanyl)ethyl]hexa-2,4-dien-2-amine
SMILESC/C=C\C=C(\C)NCCSS
InChIInChI=1S/C8H15NS2/c1-3-4-5-8(2)9-6-7-11-10/h3-5,9-10H,6-7H2,1-2H3/b4-3-,8-5-
InChIKeyKGOLOFSTHJWMOL-UBNNFMAXSA-N
MW189.35 g/mol
LogP2.63
Rot. Bonds5

About (2Z,4Z)-N-[2-(disulfanyl)ethyl]hexa-2,4-dien-2-amine

(2Z,4Z)-N-[2-(disulfanyl)ethyl]hexa-2,4-dien-2-amine (PubChem CID 89328144) has the molecular formula C8H15NS2 and a molecular weight of 189.35 g/mol. Its IUPAC name is (2Z,4Z)-N-[2-(disulfanyl)ethyl]hexa-2,4-dien-2-amine.

Molecular Properties

Compound Name(2Z,4Z)-N-[2-(disulfanyl)ethyl]hexa-2,4-dien-2-amine
PubChem CID89328144
Molecular FormulaC8H15NS2
Molecular Weight189.35 g/mol
Exact Mass189.06
IUPAC Name(2Z,4Z)-N-[2-(disulfanyl)ethyl]hexa-2,4-dien-2-amine
SMILESC/C=C\C=C(\C)NCCSS
InChIInChI=1S/C8H15NS2/c1-3-4-5-8(2)9-6-7-11-10/h3-5,9-10H,6-7H2,1-2H3/b4-3-,8-5-
InChIKeyKGOLOFSTHJWMOL-UBNNFMAXSA-N
XLogP2.63
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.35
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'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 (2Z,4Z)-N-[2-(disulfanyl)ethyl]hexa-2,4-dien-2-amine?
The IUPAC name of (2Z,4Z)-N-[2-(disulfanyl)ethyl]hexa-2,4-dien-2-amine (CID 89328144) is (2Z,4Z)-N-[2-(disulfanyl)ethyl]hexa-2,4-dien-2-amine.
What is the SMILES notation for (2Z,4Z)-N-[2-(disulfanyl)ethyl]hexa-2,4-dien-2-amine?
The canonical SMILES for (2Z,4Z)-N-[2-(disulfanyl)ethyl]hexa-2,4-dien-2-amine is C/C=C\C=C(\C)NCCSS.
What is the InChIKey of (2Z,4Z)-N-[2-(disulfanyl)ethyl]hexa-2,4-dien-2-amine?
The InChIKey is KGOLOFSTHJWMOL-UBNNFMAXSA-N. The full InChI is InChI=1S/C8H15NS2/c1-3-4-5-8(2)9-6-7-11-10/h3-5,9-10H,6-7H2,1-2H3/b4-3-,8-5-.
What are the key properties of (2Z,4Z)-N-[2-(disulfanyl)ethyl]hexa-2,4-dien-2-amine?
(2Z,4Z)-N-[2-(disulfanyl)ethyl]hexa-2,4-dien-2-amine has a molecular weight of 189.35 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-N-[2-(disulfanyl)ethyl]hexa-2,4-dien-2-amine is sourced from PubChem (CID 89328144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).