(4Z)-3-methyliminohepta-4,6-diene-1-thiol

C8H13NS — CID 138599228

IUPAC(4Z)-3-methyliminohepta-4,6-diene-1-thiol
SMILESC=C/C=C\C(CCS)=N\C
InChIInChI=1S/C8H13NS/c1-3-4-5-8(9-2)6-7-10/h3-5,10H,1,6-7H2,2H3/b5-4-,9-8-
InChIKeyJOGZDGXPWCTDGO-WPAMCMATSA-N
MW155.27 g/mol
LogP2.12
Rot. Bonds4

About (4Z)-3-methyliminohepta-4,6-diene-1-thiol

(4Z)-3-methyliminohepta-4,6-diene-1-thiol (PubChem CID 138599228) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is (4Z)-3-methyliminohepta-4,6-diene-1-thiol.

Molecular Properties

Compound Name(4Z)-3-methyliminohepta-4,6-diene-1-thiol
PubChem CID138599228
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name(4Z)-3-methyliminohepta-4,6-diene-1-thiol
SMILESC=C/C=C\C(CCS)=N\C
InChIInChI=1S/C8H13NS/c1-3-4-5-8(9-2)6-7-10/h3-5,10H,1,6-7H2,2H3/b5-4-,9-8-
InChIKeyJOGZDGXPWCTDGO-WPAMCMATSA-N
XLogP2.12
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.12
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 (4Z)-3-methyliminohepta-4,6-diene-1-thiol?
The IUPAC name of (4Z)-3-methyliminohepta-4,6-diene-1-thiol (CID 138599228) is (4Z)-3-methyliminohepta-4,6-diene-1-thiol.
What is the SMILES notation for (4Z)-3-methyliminohepta-4,6-diene-1-thiol?
The canonical SMILES for (4Z)-3-methyliminohepta-4,6-diene-1-thiol is C=C/C=C\C(CCS)=N\C.
What is the InChIKey of (4Z)-3-methyliminohepta-4,6-diene-1-thiol?
The InChIKey is JOGZDGXPWCTDGO-WPAMCMATSA-N. The full InChI is InChI=1S/C8H13NS/c1-3-4-5-8(9-2)6-7-10/h3-5,10H,1,6-7H2,2H3/b5-4-,9-8-.
What are the key properties of (4Z)-3-methyliminohepta-4,6-diene-1-thiol?
(4Z)-3-methyliminohepta-4,6-diene-1-thiol has a molecular weight of 155.27 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-methyliminohepta-4,6-diene-1-thiol is sourced from PubChem (CID 138599228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).