S-methyl 2,2,4-trimethyl-3,4-dihydro-1H-quinoline-8-carbothioate

C14H19NOS — CID 66490864

IUPACS-methyl 2,2,4-trimethyl-3,4-dihydro-1H-quinoline-8-carbothioate
SMILESCSC(=O)c1cccc2c1NC(C)(C)CC2C
InChIInChI=1S/C14H19NOS/c1-9-8-14(2,3)15-12-10(9)6-5-7-11(12)13(16)17-4/h5-7,9,15H,8H2,1-4H3
InChIKeyMYOARPSKZDTQQS-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.89
Rot. Bonds1

About S-methyl 2,2,4-trimethyl-3,4-dihydro-1H-quinoline-8-carbothioate

S-methyl 2,2,4-trimethyl-3,4-dihydro-1H-quinoline-8-carbothioate (PubChem CID 66490864) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is S-methyl 2,2,4-trimethyl-3,4-dihydro-1H-quinoline-8-carbothioate.

Molecular Properties

Compound NameS-methyl 2,2,4-trimethyl-3,4-dihydro-1H-quinoline-8-carbothioate
PubChem CID66490864
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC NameS-methyl 2,2,4-trimethyl-3,4-dihydro-1H-quinoline-8-carbothioate
SMILESCSC(=O)c1cccc2c1NC(C)(C)CC2C
InChIInChI=1S/C14H19NOS/c1-9-8-14(2,3)15-12-10(9)6-5-7-11(12)13(16)17-4/h5-7,9,15H,8H2,1-4H3
InChIKeyMYOARPSKZDTQQS-UHFFFAOYSA-N
XLogP3.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl 2,2,4-trimethyl-3,4-dihydro-1H-quinoline-8-carbothioate?
The IUPAC name of S-methyl 2,2,4-trimethyl-3,4-dihydro-1H-quinoline-8-carbothioate (CID 66490864) is S-methyl 2,2,4-trimethyl-3,4-dihydro-1H-quinoline-8-carbothioate.
What is the SMILES notation for S-methyl 2,2,4-trimethyl-3,4-dihydro-1H-quinoline-8-carbothioate?
The canonical SMILES for S-methyl 2,2,4-trimethyl-3,4-dihydro-1H-quinoline-8-carbothioate is CSC(=O)c1cccc2c1NC(C)(C)CC2C.
What is the InChIKey of S-methyl 2,2,4-trimethyl-3,4-dihydro-1H-quinoline-8-carbothioate?
The InChIKey is MYOARPSKZDTQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-9-8-14(2,3)15-12-10(9)6-5-7-11(12)13(16)17-4/h5-7,9,15H,8H2,1-4H3.
What are the key properties of S-methyl 2,2,4-trimethyl-3,4-dihydro-1H-quinoline-8-carbothioate?
S-methyl 2,2,4-trimethyl-3,4-dihydro-1H-quinoline-8-carbothioate has a molecular weight of 249.38 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2,2,4-trimethyl-3,4-dihydro-1H-quinoline-8-carbothioate is sourced from PubChem (CID 66490864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).