(2E,4Z,6E)-7-(ethylideneamino)-6-methylhepta-2,4,6-triene-3-thiol

C10H15NS — CID 167055907

IUPAC(2E,4Z,6E)-7-(ethylideneamino)-6-methylhepta-2,4,6-triene-3-thiol
SMILESC/C=N/C=C(C)/C=C\C(S)=C/C
InChIInChI=1S/C10H15NS/c1-4-10(12)7-6-9(3)8-11-5-2/h4-8,12H,1-3H3/b7-6-,9-8+,10-4+,11-5+
InChIKeyQFDFNGJUVSAMJJ-XBJMANDNSA-N
MW181.30 g/mol
LogP3.37
Rot. Bonds3

About (2E,4Z,6E)-7-(ethylideneamino)-6-methylhepta-2,4,6-triene-3-thiol

(2E,4Z,6E)-7-(ethylideneamino)-6-methylhepta-2,4,6-triene-3-thiol (PubChem CID 167055907) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is (2E,4Z,6E)-7-(ethylideneamino)-6-methylhepta-2,4,6-triene-3-thiol.

Molecular Properties

Compound Name(2E,4Z,6E)-7-(ethylideneamino)-6-methylhepta-2,4,6-triene-3-thiol
PubChem CID167055907
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Name(2E,4Z,6E)-7-(ethylideneamino)-6-methylhepta-2,4,6-triene-3-thiol
SMILESC/C=N/C=C(C)/C=C\C(S)=C/C
InChIInChI=1S/C10H15NS/c1-4-10(12)7-6-9(3)8-11-5-2/h4-8,12H,1-3H3/b7-6-,9-8+,10-4+,11-5+
InChIKeyQFDFNGJUVSAMJJ-XBJMANDNSA-N
XLogP3.37
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (2E,4Z,6E)-7-(ethylideneamino)-6-methylhepta-2,4,6-triene-3-thiol?
The IUPAC name of (2E,4Z,6E)-7-(ethylideneamino)-6-methylhepta-2,4,6-triene-3-thiol (CID 167055907) is (2E,4Z,6E)-7-(ethylideneamino)-6-methylhepta-2,4,6-triene-3-thiol.
What is the SMILES notation for (2E,4Z,6E)-7-(ethylideneamino)-6-methylhepta-2,4,6-triene-3-thiol?
The canonical SMILES for (2E,4Z,6E)-7-(ethylideneamino)-6-methylhepta-2,4,6-triene-3-thiol is C/C=N/C=C(C)/C=C\C(S)=C/C.
What is the InChIKey of (2E,4Z,6E)-7-(ethylideneamino)-6-methylhepta-2,4,6-triene-3-thiol?
The InChIKey is QFDFNGJUVSAMJJ-XBJMANDNSA-N. The full InChI is InChI=1S/C10H15NS/c1-4-10(12)7-6-9(3)8-11-5-2/h4-8,12H,1-3H3/b7-6-,9-8+,10-4+,11-5+.
What are the key properties of (2E,4Z,6E)-7-(ethylideneamino)-6-methylhepta-2,4,6-triene-3-thiol?
(2E,4Z,6E)-7-(ethylideneamino)-6-methylhepta-2,4,6-triene-3-thiol has a molecular weight of 181.30 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 (2E,4Z,6E)-7-(ethylideneamino)-6-methylhepta-2,4,6-triene-3-thiol is sourced from PubChem (CID 167055907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).