(Z)-1-(2,6-dimethyl-1,2-dihydropyridin-4-yl)but-1-ene-1-thiol

C11H17NS — CID 126728026

IUPAC(Z)-1-(2,6-dimethyl-1,2-dihydropyridin-4-yl)but-1-ene-1-thiol
SMILESCC/C=C(\S)C1=CC(C)NC(C)=C1
InChIInChI=1S/C11H17NS/c1-4-5-11(13)10-6-8(2)12-9(3)7-10/h5-8,12-13H,4H2,1-3H3/b11-5-
InChIKeyQYGUZFXFBFDCPQ-WZUFQYTHSA-N
MW195.33 g/mol
LogP3.03
Rot. Bonds2

About (Z)-1-(2,6-dimethyl-1,2-dihydropyridin-4-yl)but-1-ene-1-thiol

(Z)-1-(2,6-dimethyl-1,2-dihydropyridin-4-yl)but-1-ene-1-thiol (PubChem CID 126728026) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is (Z)-1-(2,6-dimethyl-1,2-dihydropyridin-4-yl)but-1-ene-1-thiol.

Molecular Properties

Compound Name(Z)-1-(2,6-dimethyl-1,2-dihydropyridin-4-yl)but-1-ene-1-thiol
PubChem CID126728026
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Name(Z)-1-(2,6-dimethyl-1,2-dihydropyridin-4-yl)but-1-ene-1-thiol
SMILESCC/C=C(\S)C1=CC(C)NC(C)=C1
InChIInChI=1S/C11H17NS/c1-4-5-11(13)10-6-8(2)12-9(3)7-10/h5-8,12-13H,4H2,1-3H3/b11-5-
InChIKeyQYGUZFXFBFDCPQ-WZUFQYTHSA-N
XLogP3.03
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(2,6-dimethyl-1,2-dihydropyridin-4-yl)but-1-ene-1-thiol?
The IUPAC name of (Z)-1-(2,6-dimethyl-1,2-dihydropyridin-4-yl)but-1-ene-1-thiol (CID 126728026) is (Z)-1-(2,6-dimethyl-1,2-dihydropyridin-4-yl)but-1-ene-1-thiol.
What is the SMILES notation for (Z)-1-(2,6-dimethyl-1,2-dihydropyridin-4-yl)but-1-ene-1-thiol?
The canonical SMILES for (Z)-1-(2,6-dimethyl-1,2-dihydropyridin-4-yl)but-1-ene-1-thiol is CC/C=C(\S)C1=CC(C)NC(C)=C1.
What is the InChIKey of (Z)-1-(2,6-dimethyl-1,2-dihydropyridin-4-yl)but-1-ene-1-thiol?
The InChIKey is QYGUZFXFBFDCPQ-WZUFQYTHSA-N. The full InChI is InChI=1S/C11H17NS/c1-4-5-11(13)10-6-8(2)12-9(3)7-10/h5-8,12-13H,4H2,1-3H3/b11-5-.
What are the key properties of (Z)-1-(2,6-dimethyl-1,2-dihydropyridin-4-yl)but-1-ene-1-thiol?
(Z)-1-(2,6-dimethyl-1,2-dihydropyridin-4-yl)but-1-ene-1-thiol has a molecular weight of 195.33 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(2,6-dimethyl-1,2-dihydropyridin-4-yl)but-1-ene-1-thiol is sourced from PubChem (CID 126728026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).