3-methyl-2-quinolin-2-ylsulfanylcyclohex-2-en-1-one

C16H15NOS — CID 101184028

IUPAC3-methyl-2-quinolin-2-ylsulfanylcyclohex-2-en-1-one
SMILESCC1=C(Sc2ccc3ccccc3n2)C(=O)CCC1
InChIInChI=1S/C16H15NOS/c1-11-5-4-8-14(18)16(11)19-15-10-9-12-6-2-3-7-13(12)17-15/h2-3,6-7,9-10H,4-5,8H2,1H3
InChIKeyRGCDFZXXFKGOQD-UHFFFAOYSA-N
MW269.37 g/mol
LogP4.35
Rot. Bonds2

About 3-methyl-2-quinolin-2-ylsulfanylcyclohex-2-en-1-one

3-methyl-2-quinolin-2-ylsulfanylcyclohex-2-en-1-one (PubChem CID 101184028) has the molecular formula C16H15NOS and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-methyl-2-quinolin-2-ylsulfanylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-methyl-2-quinolin-2-ylsulfanylcyclohex-2-en-1-one
PubChem CID101184028
Molecular FormulaC16H15NOS
Molecular Weight269.37 g/mol
Exact Mass269.09
IUPAC Name3-methyl-2-quinolin-2-ylsulfanylcyclohex-2-en-1-one
SMILESCC1=C(Sc2ccc3ccccc3n2)C(=O)CCC1
InChIInChI=1S/C16H15NOS/c1-11-5-4-8-14(18)16(11)19-15-10-9-12-6-2-3-7-13(12)17-15/h2-3,6-7,9-10H,4-5,8H2,1H3
InChIKeyRGCDFZXXFKGOQD-UHFFFAOYSA-N
XLogP4.35
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-quinolin-2-ylsulfanylcyclohex-2-en-1-one?
The IUPAC name of 3-methyl-2-quinolin-2-ylsulfanylcyclohex-2-en-1-one (CID 101184028) is 3-methyl-2-quinolin-2-ylsulfanylcyclohex-2-en-1-one.
What is the SMILES notation for 3-methyl-2-quinolin-2-ylsulfanylcyclohex-2-en-1-one?
The canonical SMILES for 3-methyl-2-quinolin-2-ylsulfanylcyclohex-2-en-1-one is CC1=C(Sc2ccc3ccccc3n2)C(=O)CCC1.
What is the InChIKey of 3-methyl-2-quinolin-2-ylsulfanylcyclohex-2-en-1-one?
The InChIKey is RGCDFZXXFKGOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NOS/c1-11-5-4-8-14(18)16(11)19-15-10-9-12-6-2-3-7-13(12)17-15/h2-3,6-7,9-10H,4-5,8H2,1H3.
What are the key properties of 3-methyl-2-quinolin-2-ylsulfanylcyclohex-2-en-1-one?
3-methyl-2-quinolin-2-ylsulfanylcyclohex-2-en-1-one has a molecular weight of 269.37 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-quinolin-2-ylsulfanylcyclohex-2-en-1-one is sourced from PubChem (CID 101184028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).