3-[[4-(hydroxymethyl)phenyl]methylsulfinylmethyl]-1H-quinolin-2-one

C18H17NO3S — CID 110005456

IUPAC3-[[4-(hydroxymethyl)phenyl]methylsulfinylmethyl]-1H-quinolin-2-one
SMILESO=c1[nH]c2ccccc2cc1CS(=O)Cc1ccc(CO)cc1
InChIInChI=1S/C18H17NO3S/c20-10-13-5-7-14(8-6-13)11-23(22)12-16-9-15-3-1-2-4-17(15)19-18(16)21/h1-9,20H,10-12H2,(H,19,21)
InChIKeyGTSIXPYGVLGBSF-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.47
Rot. Bonds5

About 3-[[4-(hydroxymethyl)phenyl]methylsulfinylmethyl]-1H-quinolin-2-one

3-[[4-(hydroxymethyl)phenyl]methylsulfinylmethyl]-1H-quinolin-2-one (PubChem CID 110005456) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is 3-[[4-(hydroxymethyl)phenyl]methylsulfinylmethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[4-(hydroxymethyl)phenyl]methylsulfinylmethyl]-1H-quinolin-2-one
PubChem CID110005456
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name3-[[4-(hydroxymethyl)phenyl]methylsulfinylmethyl]-1H-quinolin-2-one
SMILESO=c1[nH]c2ccccc2cc1CS(=O)Cc1ccc(CO)cc1
InChIInChI=1S/C18H17NO3S/c20-10-13-5-7-14(8-6-13)11-23(22)12-16-9-15-3-1-2-4-17(15)19-18(16)21/h1-9,20H,10-12H2,(H,19,21)
InChIKeyGTSIXPYGVLGBSF-UHFFFAOYSA-N
XLogP2.47
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-(hydroxymethyl)-1H-indol-2-yl]-1H-quinolin-2-one
CID 174398264
3-[(2-hydroxyanilino)methyl]-1H-quinolin-2-one
CID 46950057
(2-amino-2-oxoethyl) 2-(2-oxo-1H-quinolin-3-yl)acetate
CID 70202514
3-[(3-hydroxypropylamino)methyl]-1H-quinolin-2-one
CID 28715980
3-[[4-(methylsulfanylmethyl)phenyl]methyl]-1H-quinolin-2-one
CID 166457923
3-(2H-benzotriazol-5-ylmethyl)-1H-quinolin-2-one
CID 166457863
3-[[3-[[(R)-methylsulfinyl]methyl]anilino]methyl]-1H-quinolin-2-one
CID 97236761
N-benzyl-2-methyl-N-[(2-oxo-1H-quinolin-3-yl)methyl]propanamide
CID 2038527
N-ethyl-N-[(2-oxo-1H-quinolin-3-yl)methyl]propanamide
CID 945290
3-[(3-methylbut-2-enylamino)methyl]-1H-quinolin-2-one
CID 103527928
N-[(2-oxo-1H-quinolin-3-yl)methyl]-N-propan-2-ylacetamide
CID 945365
N-methyl-N-[(2-oxo-1H-quinolin-3-yl)methyl]acetamide
CID 942796

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(hydroxymethyl)phenyl]methylsulfinylmethyl]-1H-quinolin-2-one?
The IUPAC name of 3-[[4-(hydroxymethyl)phenyl]methylsulfinylmethyl]-1H-quinolin-2-one (CID 110005456) is 3-[[4-(hydroxymethyl)phenyl]methylsulfinylmethyl]-1H-quinolin-2-one.
What is the SMILES notation for 3-[[4-(hydroxymethyl)phenyl]methylsulfinylmethyl]-1H-quinolin-2-one?
The canonical SMILES for 3-[[4-(hydroxymethyl)phenyl]methylsulfinylmethyl]-1H-quinolin-2-one is O=c1[nH]c2ccccc2cc1CS(=O)Cc1ccc(CO)cc1.
What is the InChIKey of 3-[[4-(hydroxymethyl)phenyl]methylsulfinylmethyl]-1H-quinolin-2-one?
The InChIKey is GTSIXPYGVLGBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c20-10-13-5-7-14(8-6-13)11-23(22)12-16-9-15-3-1-2-4-17(15)19-18(16)21/h1-9,20H,10-12H2,(H,19,21).
What are the key properties of 3-[[4-(hydroxymethyl)phenyl]methylsulfinylmethyl]-1H-quinolin-2-one?
3-[[4-(hydroxymethyl)phenyl]methylsulfinylmethyl]-1H-quinolin-2-one has a molecular weight of 327.41 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(hydroxymethyl)phenyl]methylsulfinylmethyl]-1H-quinolin-2-one is sourced from PubChem (CID 110005456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).