(1Z,3E)-3-methoxyhexa-1,3,5-triene-1-thiol

C7H10OS — CID 145478099

IUPAC(1Z,3E)-3-methoxyhexa-1,3,5-triene-1-thiol
SMILESC=C/C=C(\C=C/S)OC
InChIInChI=1S/C7H10OS/c1-3-4-7(8-2)5-6-9/h3-6,9H,1H2,2H3/b6-5-,7-4+
InChIKeyNOWNEGLPPNBZKV-IUQJDUBZSA-N
MW142.22 g/mol
LogP2.15
Rot. Bonds3

About (1Z,3E)-3-methoxyhexa-1,3,5-triene-1-thiol

(1Z,3E)-3-methoxyhexa-1,3,5-triene-1-thiol (PubChem CID 145478099) has the molecular formula C7H10OS and a molecular weight of 142.22 g/mol. Its IUPAC name is (1Z,3E)-3-methoxyhexa-1,3,5-triene-1-thiol.

Molecular Properties

Compound Name(1Z,3E)-3-methoxyhexa-1,3,5-triene-1-thiol
PubChem CID145478099
Molecular FormulaC7H10OS
Molecular Weight142.22 g/mol
Exact Mass142.05
IUPAC Name(1Z,3E)-3-methoxyhexa-1,3,5-triene-1-thiol
SMILESC=C/C=C(\C=C/S)OC
InChIInChI=1S/C7H10OS/c1-3-4-7(8-2)5-6-9/h3-6,9H,1H2,2H3/b6-5-,7-4+
InChIKeyNOWNEGLPPNBZKV-IUQJDUBZSA-N
XLogP2.15
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.22
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 (1Z,3E)-3-methoxyhexa-1,3,5-triene-1-thiol?
The IUPAC name of (1Z,3E)-3-methoxyhexa-1,3,5-triene-1-thiol (CID 145478099) is (1Z,3E)-3-methoxyhexa-1,3,5-triene-1-thiol.
What is the SMILES notation for (1Z,3E)-3-methoxyhexa-1,3,5-triene-1-thiol?
The canonical SMILES for (1Z,3E)-3-methoxyhexa-1,3,5-triene-1-thiol is C=C/C=C(\C=C/S)OC.
What is the InChIKey of (1Z,3E)-3-methoxyhexa-1,3,5-triene-1-thiol?
The InChIKey is NOWNEGLPPNBZKV-IUQJDUBZSA-N. The full InChI is InChI=1S/C7H10OS/c1-3-4-7(8-2)5-6-9/h3-6,9H,1H2,2H3/b6-5-,7-4+.
What are the key properties of (1Z,3E)-3-methoxyhexa-1,3,5-triene-1-thiol?
(1Z,3E)-3-methoxyhexa-1,3,5-triene-1-thiol has a molecular weight of 142.22 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-3-methoxyhexa-1,3,5-triene-1-thiol is sourced from PubChem (CID 145478099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).