(1Z,3E)-2-methyl-5-(methylaminomethyl)hexa-1,3,5-triene-1-thiol

C9H15NS — CID 122643297

IUPAC(1Z,3E)-2-methyl-5-(methylaminomethyl)hexa-1,3,5-triene-1-thiol
SMILESC=C(/C=C/C(C)=C\S)CNC
InChIInChI=1S/C9H15NS/c1-8(6-10-3)4-5-9(2)7-11/h4-5,7,10-11H,1,6H2,2-3H3/b5-4+,9-7-
InChIKeyONVPQSSPRBJNKB-ADNKFJFNSA-N
MW169.29 g/mol
LogP2.15
Rot. Bonds4

About (1Z,3E)-2-methyl-5-(methylaminomethyl)hexa-1,3,5-triene-1-thiol

(1Z,3E)-2-methyl-5-(methylaminomethyl)hexa-1,3,5-triene-1-thiol (PubChem CID 122643297) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is (1Z,3E)-2-methyl-5-(methylaminomethyl)hexa-1,3,5-triene-1-thiol.

Molecular Properties

Compound Name(1Z,3E)-2-methyl-5-(methylaminomethyl)hexa-1,3,5-triene-1-thiol
PubChem CID122643297
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name(1Z,3E)-2-methyl-5-(methylaminomethyl)hexa-1,3,5-triene-1-thiol
SMILESC=C(/C=C/C(C)=C\S)CNC
InChIInChI=1S/C9H15NS/c1-8(6-10-3)4-5-9(2)7-11/h4-5,7,10-11H,1,6H2,2-3H3/b5-4+,9-7-
InChIKeyONVPQSSPRBJNKB-ADNKFJFNSA-N
XLogP2.15
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (1Z,3E)-2-methyl-5-(methylaminomethyl)hexa-1,3,5-triene-1-thiol?
The IUPAC name of (1Z,3E)-2-methyl-5-(methylaminomethyl)hexa-1,3,5-triene-1-thiol (CID 122643297) is (1Z,3E)-2-methyl-5-(methylaminomethyl)hexa-1,3,5-triene-1-thiol.
What is the SMILES notation for (1Z,3E)-2-methyl-5-(methylaminomethyl)hexa-1,3,5-triene-1-thiol?
The canonical SMILES for (1Z,3E)-2-methyl-5-(methylaminomethyl)hexa-1,3,5-triene-1-thiol is C=C(/C=C/C(C)=C\S)CNC.
What is the InChIKey of (1Z,3E)-2-methyl-5-(methylaminomethyl)hexa-1,3,5-triene-1-thiol?
The InChIKey is ONVPQSSPRBJNKB-ADNKFJFNSA-N. The full InChI is InChI=1S/C9H15NS/c1-8(6-10-3)4-5-9(2)7-11/h4-5,7,10-11H,1,6H2,2-3H3/b5-4+,9-7-.
What are the key properties of (1Z,3E)-2-methyl-5-(methylaminomethyl)hexa-1,3,5-triene-1-thiol?
(1Z,3E)-2-methyl-5-(methylaminomethyl)hexa-1,3,5-triene-1-thiol has a molecular weight of 169.29 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-2-methyl-5-(methylaminomethyl)hexa-1,3,5-triene-1-thiol is sourced from PubChem (CID 122643297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).