3-[(Z)-3-chlorobut-2-enyl]-6-ethoxy-2-methyl-1H-quinoline-4-thione

C16H18ClNOS — CID 760663

IUPAC3-[(Z)-3-chlorobut-2-enyl]-6-ethoxy-2-methyl-1H-quinoline-4-thione
SMILESCCOc1ccc2[nH]c(C)c(C/C=C(/C)Cl)c(=S)c2c1
InChIInChI=1S/C16H18ClNOS/c1-4-19-12-6-8-15-14(9-12)16(20)13(11(3)18-15)7-5-10(2)17/h5-6,8-9H,4,7H2,1-3H3,(H,18,20)/b10-5-
InChIKeyDRLNLQHDPOBLOI-YHYXMXQVSA-N
MW307.85 g/mol
LogP5.29
Rot. Bonds4

About 3-[(Z)-3-chlorobut-2-enyl]-6-ethoxy-2-methyl-1H-quinoline-4-thione

3-[(Z)-3-chlorobut-2-enyl]-6-ethoxy-2-methyl-1H-quinoline-4-thione (PubChem CID 760663) has the molecular formula C16H18ClNOS and a molecular weight of 307.85 g/mol. Its IUPAC name is 3-[(Z)-3-chlorobut-2-enyl]-6-ethoxy-2-methyl-1H-quinoline-4-thione.

Molecular Properties

Compound Name3-[(Z)-3-chlorobut-2-enyl]-6-ethoxy-2-methyl-1H-quinoline-4-thione
PubChem CID760663
Molecular FormulaC16H18ClNOS
Molecular Weight307.85 g/mol
Exact Mass307.08
IUPAC Name3-[(Z)-3-chlorobut-2-enyl]-6-ethoxy-2-methyl-1H-quinoline-4-thione
SMILESCCOc1ccc2[nH]c(C)c(C/C=C(/C)Cl)c(=S)c2c1
InChIInChI=1S/C16H18ClNOS/c1-4-19-12-6-8-15-14(9-12)16(20)13(11(3)18-15)7-5-10(2)17/h5-6,8-9H,4,7H2,1-3H3,(H,18,20)/b10-5-
InChIKeyDRLNLQHDPOBLOI-YHYXMXQVSA-N
XLogP5.29
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.85
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(Z)-3-chlorobut-2-enyl]-6-ethoxy-2-methyl-1H-quinoline-4-thione with MolForge

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Related Compounds

2-ethoxy-10H-acridine-9-thione
CID 13377696
6-methoxy-2-methyl-3-propyl-1H-quinoline-4-thione
CID 790258
3-butyl-6-methoxy-2-methyl-1H-quinoline-4-thione
CID 2056968
3-[(E)-3-chlorobut-2-enyl]-6-ethoxy-2-methylquinoline-4-thiolate
CID 7013696
6-ethoxy-2-methyl-4-oxo-1H-quinoline-3-carbaldehyde
CID 12594754
N-[2-(5-ethoxy-2-methyl-1H-indol-3-yl)ethyl]propan-2-amine
CID 98033031
6-bromo-3-(3-chloroprop-2-enyl)-2-methyl-1H-quinoline-4-thione
CID 3094846
1-(5-ethoxy-2-methyl-1H-indol-3-yl)-2-methylpropan-1-one
CID 82279192
2-(5-ethoxy-2-methyl-1H-indol-3-yl)-2-methylpropanoic acid
CID 82278453
2,7-diethoxy-10H-acridin-9-one
CID 163923657
5-methoxy-2-methyl-3-prop-2-enyl-1H-indole
CID 156558108
1-(5-ethoxy-2-methyl-1H-indol-3-yl)-2-(ethylamino)ethanone
CID 98033002

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-3-chlorobut-2-enyl]-6-ethoxy-2-methyl-1H-quinoline-4-thione?
The IUPAC name of 3-[(Z)-3-chlorobut-2-enyl]-6-ethoxy-2-methyl-1H-quinoline-4-thione (CID 760663) is 3-[(Z)-3-chlorobut-2-enyl]-6-ethoxy-2-methyl-1H-quinoline-4-thione.
What is the SMILES notation for 3-[(Z)-3-chlorobut-2-enyl]-6-ethoxy-2-methyl-1H-quinoline-4-thione?
The canonical SMILES for 3-[(Z)-3-chlorobut-2-enyl]-6-ethoxy-2-methyl-1H-quinoline-4-thione is CCOc1ccc2[nH]c(C)c(C/C=C(/C)Cl)c(=S)c2c1.
What is the InChIKey of 3-[(Z)-3-chlorobut-2-enyl]-6-ethoxy-2-methyl-1H-quinoline-4-thione?
The InChIKey is DRLNLQHDPOBLOI-YHYXMXQVSA-N. The full InChI is InChI=1S/C16H18ClNOS/c1-4-19-12-6-8-15-14(9-12)16(20)13(11(3)18-15)7-5-10(2)17/h5-6,8-9H,4,7H2,1-3H3,(H,18,20)/b10-5-.
What are the key properties of 3-[(Z)-3-chlorobut-2-enyl]-6-ethoxy-2-methyl-1H-quinoline-4-thione?
3-[(Z)-3-chlorobut-2-enyl]-6-ethoxy-2-methyl-1H-quinoline-4-thione has a molecular weight of 307.85 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-3-chlorobut-2-enyl]-6-ethoxy-2-methyl-1H-quinoline-4-thione is sourced from PubChem (CID 760663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).