5-[ethyl(methyl)amino]hexa-1,5-diene-3-thiol

C9H17NS — CID 134293320

IUPAC5-[ethyl(methyl)amino]hexa-1,5-diene-3-thiol
SMILESC=CC(S)CC(=C)N(C)CC
InChIInChI=1S/C9H17NS/c1-5-9(11)7-8(3)10(4)6-2/h5,9,11H,1,3,6-7H2,2,4H3
InChIKeyFPROJEQJJYHGNK-UHFFFAOYSA-N
MW171.31 g/mol
LogP2.33
Rot. Bonds5

About 5-[ethyl(methyl)amino]hexa-1,5-diene-3-thiol

5-[ethyl(methyl)amino]hexa-1,5-diene-3-thiol (PubChem CID 134293320) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 5-[ethyl(methyl)amino]hexa-1,5-diene-3-thiol.

Molecular Properties

Compound Name5-[ethyl(methyl)amino]hexa-1,5-diene-3-thiol
PubChem CID134293320
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name5-[ethyl(methyl)amino]hexa-1,5-diene-3-thiol
SMILESC=CC(S)CC(=C)N(C)CC
InChIInChI=1S/C9H17NS/c1-5-9(11)7-8(3)10(4)6-2/h5,9,11H,1,3,6-7H2,2,4H3
InChIKeyFPROJEQJJYHGNK-UHFFFAOYSA-N
XLogP2.33
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[ethyl(methyl)amino]hexa-1,5-diene-3-thiol?
The IUPAC name of 5-[ethyl(methyl)amino]hexa-1,5-diene-3-thiol (CID 134293320) is 5-[ethyl(methyl)amino]hexa-1,5-diene-3-thiol.
What is the SMILES notation for 5-[ethyl(methyl)amino]hexa-1,5-diene-3-thiol?
The canonical SMILES for 5-[ethyl(methyl)amino]hexa-1,5-diene-3-thiol is C=CC(S)CC(=C)N(C)CC.
What is the InChIKey of 5-[ethyl(methyl)amino]hexa-1,5-diene-3-thiol?
The InChIKey is FPROJEQJJYHGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-5-9(11)7-8(3)10(4)6-2/h5,9,11H,1,3,6-7H2,2,4H3.
What are the key properties of 5-[ethyl(methyl)amino]hexa-1,5-diene-3-thiol?
5-[ethyl(methyl)amino]hexa-1,5-diene-3-thiol has a molecular weight of 171.31 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl(methyl)amino]hexa-1,5-diene-3-thiol is sourced from PubChem (CID 134293320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).