(1Z,3Z)-5-(2-methyl-2,3-dihydrothiophen-5-yl)hexa-1,3,5-trien-1-amine

C11H15NS — CID 89146421

IUPAC(1Z,3Z)-5-(2-methyl-2,3-dihydrothiophen-5-yl)hexa-1,3,5-trien-1-amine
SMILESC=C(/C=C\C=C/N)C1=CCC(C)S1
InChIInChI=1S/C11H15NS/c1-9(5-3-4-8-12)11-7-6-10(2)13-11/h3-5,7-8,10H,1,6,12H2,2H3/b5-3-,8-4-
InChIKeyCRCLWNLRQXVECZ-ZWWVTPAXSA-N
MW193.31 g/mol
LogP2.98
Rot. Bonds3

About (1Z,3Z)-5-(2-methyl-2,3-dihydrothiophen-5-yl)hexa-1,3,5-trien-1-amine

(1Z,3Z)-5-(2-methyl-2,3-dihydrothiophen-5-yl)hexa-1,3,5-trien-1-amine (PubChem CID 89146421) has the molecular formula C11H15NS and a molecular weight of 193.31 g/mol. Its IUPAC name is (1Z,3Z)-5-(2-methyl-2,3-dihydrothiophen-5-yl)hexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Name(1Z,3Z)-5-(2-methyl-2,3-dihydrothiophen-5-yl)hexa-1,3,5-trien-1-amine
PubChem CID89146421
Molecular FormulaC11H15NS
Molecular Weight193.31 g/mol
Exact Mass193.09
IUPAC Name(1Z,3Z)-5-(2-methyl-2,3-dihydrothiophen-5-yl)hexa-1,3,5-trien-1-amine
SMILESC=C(/C=C\C=C/N)C1=CCC(C)S1
InChIInChI=1S/C11H15NS/c1-9(5-3-4-8-12)11-7-6-10(2)13-11/h3-5,7-8,10H,1,6,12H2,2H3/b5-3-,8-4-
InChIKeyCRCLWNLRQXVECZ-ZWWVTPAXSA-N
XLogP2.98
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 52.98
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,3Z)-5-(2-methyl-2,3-dihydrothiophen-5-yl)hexa-1,3,5-trien-1-amine?
The IUPAC name of (1Z,3Z)-5-(2-methyl-2,3-dihydrothiophen-5-yl)hexa-1,3,5-trien-1-amine (CID 89146421) is (1Z,3Z)-5-(2-methyl-2,3-dihydrothiophen-5-yl)hexa-1,3,5-trien-1-amine.
What is the SMILES notation for (1Z,3Z)-5-(2-methyl-2,3-dihydrothiophen-5-yl)hexa-1,3,5-trien-1-amine?
The canonical SMILES for (1Z,3Z)-5-(2-methyl-2,3-dihydrothiophen-5-yl)hexa-1,3,5-trien-1-amine is C=C(/C=C\C=C/N)C1=CCC(C)S1.
What is the InChIKey of (1Z,3Z)-5-(2-methyl-2,3-dihydrothiophen-5-yl)hexa-1,3,5-trien-1-amine?
The InChIKey is CRCLWNLRQXVECZ-ZWWVTPAXSA-N. The full InChI is InChI=1S/C11H15NS/c1-9(5-3-4-8-12)11-7-6-10(2)13-11/h3-5,7-8,10H,1,6,12H2,2H3/b5-3-,8-4-.
What are the key properties of (1Z,3Z)-5-(2-methyl-2,3-dihydrothiophen-5-yl)hexa-1,3,5-trien-1-amine?
(1Z,3Z)-5-(2-methyl-2,3-dihydrothiophen-5-yl)hexa-1,3,5-trien-1-amine has a molecular weight of 193.31 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-5-(2-methyl-2,3-dihydrothiophen-5-yl)hexa-1,3,5-trien-1-amine is sourced from PubChem (CID 89146421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).