3-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylcyclohexa-2,4-dien-1-amine

C12H17NS — CID 166812755

IUPAC3-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylcyclohexa-2,4-dien-1-amine
SMILESC/C=C\C=C(/C)SC1=CC(N)CC=C1
InChIInChI=1S/C12H17NS/c1-3-4-6-10(2)14-12-8-5-7-11(13)9-12/h3-6,8-9,11H,7,13H2,1-2H3/b4-3-,10-6+
InChIKeyMKPZCLVFWCYRIW-GEEJUIKGSA-N
MW207.34 g/mol
LogP3.37
Rot. Bonds3

About 3-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylcyclohexa-2,4-dien-1-amine

3-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylcyclohexa-2,4-dien-1-amine (PubChem CID 166812755) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 3-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name3-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylcyclohexa-2,4-dien-1-amine
PubChem CID166812755
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name3-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylcyclohexa-2,4-dien-1-amine
SMILESC/C=C\C=C(/C)SC1=CC(N)CC=C1
InChIInChI=1S/C12H17NS/c1-3-4-6-10(2)14-12-8-5-7-11(13)9-12/h3-6,8-9,11H,7,13H2,1-2H3/b4-3-,10-6+
InChIKeyMKPZCLVFWCYRIW-GEEJUIKGSA-N
XLogP3.37
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 3-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylcyclohexa-2,4-dien-1-amine (CID 166812755) is 3-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 3-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 3-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylcyclohexa-2,4-dien-1-amine is C/C=C\C=C(/C)SC1=CC(N)CC=C1.
What is the InChIKey of 3-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylcyclohexa-2,4-dien-1-amine?
The InChIKey is MKPZCLVFWCYRIW-GEEJUIKGSA-N. The full InChI is InChI=1S/C12H17NS/c1-3-4-6-10(2)14-12-8-5-7-11(13)9-12/h3-6,8-9,11H,7,13H2,1-2H3/b4-3-,10-6+.
What are the key properties of 3-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylcyclohexa-2,4-dien-1-amine?
3-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylcyclohexa-2,4-dien-1-amine has a molecular weight of 207.34 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4Z)-hexa-2,4-dien-2-yl]sulfanylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 166812755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).