4-(3-hydroxybutan-2-ylsulfanyl)quinoline-3-carboxylic acid

C14H15NO3S — CID 107770192

IUPAC4-(3-hydroxybutan-2-ylsulfanyl)quinoline-3-carboxylic acid
SMILESCC(O)C(C)Sc1c(C(=O)O)cnc2ccccc12
InChIInChI=1S/C14H15NO3S/c1-8(16)9(2)19-13-10-5-3-4-6-12(10)15-7-11(13)14(17)18/h3-9,16H,1-2H3,(H,17,18)
InChIKeyDATAQBXPIBTVMJ-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.79
Rot. Bonds4

About 4-(3-hydroxybutan-2-ylsulfanyl)quinoline-3-carboxylic acid

4-(3-hydroxybutan-2-ylsulfanyl)quinoline-3-carboxylic acid (PubChem CID 107770192) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 4-(3-hydroxybutan-2-ylsulfanyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-hydroxybutan-2-ylsulfanyl)quinoline-3-carboxylic acid
PubChem CID107770192
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Name4-(3-hydroxybutan-2-ylsulfanyl)quinoline-3-carboxylic acid
SMILESCC(O)C(C)Sc1c(C(=O)O)cnc2ccccc12
InChIInChI=1S/C14H15NO3S/c1-8(16)9(2)19-13-10-5-3-4-6-12(10)15-7-11(13)14(17)18/h3-9,16H,1-2H3,(H,17,18)
InChIKeyDATAQBXPIBTVMJ-UHFFFAOYSA-N
XLogP2.79
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-bromophenyl)sulfanylquinoline-3-carboxylic acid
CID 61340802
4-[methyl(propan-2-yl)amino]quinoline-3-carboxylic acid
CID 61339360
4-(1-methoxyethyl)quinoline-3-carboxylic acid
CID 135324304
4-(3-methoxypropylsulfanyl)quinoline-3-carboxylic acid
CID 63858059
4-[ethyl(propan-2-yl)amino]quinoline-3-carboxylic acid
CID 61340980
4-(1-cyclopropylethylamino)quinoline-3-carboxylic acid
CID 55090979
3-amino-2-(3-hydroxybutan-2-ylsulfanyl)benzoic acid
CID 107771494
4-[1-cyanopropan-2-yl(methyl)amino]quinoline-3-carboxylic acid
CID 63228175
4-(diethylamino)quinoline-3-carboxylic acid
CID 13295830
4-[ethyl(2-methylpropyl)amino]quinoline-3-carboxylic acid
CID 61341531
4-[ethyl(methyl)amino]quinoline-3-carboxylic acid
CID 61340798
1-methyl-4-(3-methylbutan-2-ylsulfanyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 107747253

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxybutan-2-ylsulfanyl)quinoline-3-carboxylic acid?
The IUPAC name of 4-(3-hydroxybutan-2-ylsulfanyl)quinoline-3-carboxylic acid (CID 107770192) is 4-(3-hydroxybutan-2-ylsulfanyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 4-(3-hydroxybutan-2-ylsulfanyl)quinoline-3-carboxylic acid?
The canonical SMILES for 4-(3-hydroxybutan-2-ylsulfanyl)quinoline-3-carboxylic acid is CC(O)C(C)Sc1c(C(=O)O)cnc2ccccc12.
What is the InChIKey of 4-(3-hydroxybutan-2-ylsulfanyl)quinoline-3-carboxylic acid?
The InChIKey is DATAQBXPIBTVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-8(16)9(2)19-13-10-5-3-4-6-12(10)15-7-11(13)14(17)18/h3-9,16H,1-2H3,(H,17,18).
What are the key properties of 4-(3-hydroxybutan-2-ylsulfanyl)quinoline-3-carboxylic acid?
4-(3-hydroxybutan-2-ylsulfanyl)quinoline-3-carboxylic acid has a molecular weight of 277.35 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxybutan-2-ylsulfanyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 107770192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).