(1Z,3E)-3-(2-fluoro-4-methylphenyl)sulfanylhexa-1,3,5-trien-1-amine

C13H14FNS — CID 89311770

IUPAC(1Z,3E)-3-(2-fluoro-4-methylphenyl)sulfanylhexa-1,3,5-trien-1-amine
SMILESC=C/C=C(\C=C/N)Sc1ccc(C)cc1F
InChIInChI=1S/C13H14FNS/c1-3-4-11(7-8-15)16-13-6-5-10(2)9-12(13)14/h3-9H,1,15H2,2H3/b8-7-,11-4+
InChIKeyVSANHGHDIKTOTM-WJMWGRLLSA-N
MW235.33 g/mol
LogP3.77
Rot. Bonds4

About (1Z,3E)-3-(2-fluoro-4-methylphenyl)sulfanylhexa-1,3,5-trien-1-amine

(1Z,3E)-3-(2-fluoro-4-methylphenyl)sulfanylhexa-1,3,5-trien-1-amine (PubChem CID 89311770) has the molecular formula C13H14FNS and a molecular weight of 235.33 g/mol. Its IUPAC name is (1Z,3E)-3-(2-fluoro-4-methylphenyl)sulfanylhexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-3-(2-fluoro-4-methylphenyl)sulfanylhexa-1,3,5-trien-1-amine
PubChem CID89311770
Molecular FormulaC13H14FNS
Molecular Weight235.33 g/mol
Exact Mass235.08
IUPAC Name(1Z,3E)-3-(2-fluoro-4-methylphenyl)sulfanylhexa-1,3,5-trien-1-amine
SMILESC=C/C=C(\C=C/N)Sc1ccc(C)cc1F
InChIInChI=1S/C13H14FNS/c1-3-4-11(7-8-15)16-13-6-5-10(2)9-12(13)14/h3-9H,1,15H2,2H3/b8-7-,11-4+
InChIKeyVSANHGHDIKTOTM-WJMWGRLLSA-N
XLogP3.77
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.77
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 (1Z,3E)-3-(2-fluoro-4-methylphenyl)sulfanylhexa-1,3,5-trien-1-amine?
The IUPAC name of (1Z,3E)-3-(2-fluoro-4-methylphenyl)sulfanylhexa-1,3,5-trien-1-amine (CID 89311770) is (1Z,3E)-3-(2-fluoro-4-methylphenyl)sulfanylhexa-1,3,5-trien-1-amine.
What is the SMILES notation for (1Z,3E)-3-(2-fluoro-4-methylphenyl)sulfanylhexa-1,3,5-trien-1-amine?
The canonical SMILES for (1Z,3E)-3-(2-fluoro-4-methylphenyl)sulfanylhexa-1,3,5-trien-1-amine is C=C/C=C(\C=C/N)Sc1ccc(C)cc1F.
What is the InChIKey of (1Z,3E)-3-(2-fluoro-4-methylphenyl)sulfanylhexa-1,3,5-trien-1-amine?
The InChIKey is VSANHGHDIKTOTM-WJMWGRLLSA-N. The full InChI is InChI=1S/C13H14FNS/c1-3-4-11(7-8-15)16-13-6-5-10(2)9-12(13)14/h3-9H,1,15H2,2H3/b8-7-,11-4+.
What are the key properties of (1Z,3E)-3-(2-fluoro-4-methylphenyl)sulfanylhexa-1,3,5-trien-1-amine?
(1Z,3E)-3-(2-fluoro-4-methylphenyl)sulfanylhexa-1,3,5-trien-1-amine has a molecular weight of 235.33 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-3-(2-fluoro-4-methylphenyl)sulfanylhexa-1,3,5-trien-1-amine is sourced from PubChem (CID 89311770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).