6-hydroxy-5-(hydroxymethyl)-1-(4-methylphenyl)sulfinylhexan-2-one

C14H20O4S — CID 100916295

IUPAC6-hydroxy-5-(hydroxymethyl)-1-(4-methylphenyl)sulfinylhexan-2-one
SMILESCc1ccc(S(=O)CC(=O)CCC(CO)CO)cc1
InChIInChI=1S/C14H20O4S/c1-11-2-6-14(7-3-11)19(18)10-13(17)5-4-12(8-15)9-16/h2-3,6-7,12,15-16H,4-5,8-10H2,1H3
InChIKeyZHUAXEGYRIBUDZ-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.05
Rot. Bonds8

About 6-hydroxy-5-(hydroxymethyl)-1-(4-methylphenyl)sulfinylhexan-2-one

6-hydroxy-5-(hydroxymethyl)-1-(4-methylphenyl)sulfinylhexan-2-one (PubChem CID 100916295) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is 6-hydroxy-5-(hydroxymethyl)-1-(4-methylphenyl)sulfinylhexan-2-one.

Molecular Properties

Compound Name6-hydroxy-5-(hydroxymethyl)-1-(4-methylphenyl)sulfinylhexan-2-one
PubChem CID100916295
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name6-hydroxy-5-(hydroxymethyl)-1-(4-methylphenyl)sulfinylhexan-2-one
SMILESCc1ccc(S(=O)CC(=O)CCC(CO)CO)cc1
InChIInChI=1S/C14H20O4S/c1-11-2-6-14(7-3-11)19(18)10-13(17)5-4-12(8-15)9-16/h2-3,6-7,12,15-16H,4-5,8-10H2,1H3
InChIKeyZHUAXEGYRIBUDZ-UHFFFAOYSA-N
XLogP1.05
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-chloro-3-(4-methylphenyl)sulfinylpropan-2-one
CID 13495347
methyl 6-[(S)-(4-methylphenyl)sulfinyl]-5-oxohexanoate
CID 14889052
2-[(S)-(4-methylphenyl)sulfinyl]acetic acid
CID 54403067
N,N-dimethyl-2-[(R)-(4-methylphenyl)sulfinyl]acetamide
CID 10867970
ethyl (2S)-6-[(R)-(4-methylphenyl)sulfinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 11811693
methyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate
CID 10751029
4-[2-(4-methylphenyl)sulfinylacetyl]benzonitrile
CID 14380227
6-(4-methylphenyl)sulfinylhexan-3-one
CID 106808592
(2S,4R)-5-[(R)-(4-methylphenyl)sulfinyl]pentane-1,2,4-triol
CID 44545147
1-(2-methylphenyl)-2-(4-methylphenyl)sulfinylethanone
CID 12729207
methyl (5S)-5-hydroxy-6-(4-methylphenyl)sulfinylhexanoate
CID 141448734
(6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one
CID 10945449

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-(hydroxymethyl)-1-(4-methylphenyl)sulfinylhexan-2-one?
The IUPAC name of 6-hydroxy-5-(hydroxymethyl)-1-(4-methylphenyl)sulfinylhexan-2-one (CID 100916295) is 6-hydroxy-5-(hydroxymethyl)-1-(4-methylphenyl)sulfinylhexan-2-one.
What is the SMILES notation for 6-hydroxy-5-(hydroxymethyl)-1-(4-methylphenyl)sulfinylhexan-2-one?
The canonical SMILES for 6-hydroxy-5-(hydroxymethyl)-1-(4-methylphenyl)sulfinylhexan-2-one is Cc1ccc(S(=O)CC(=O)CCC(CO)CO)cc1.
What is the InChIKey of 6-hydroxy-5-(hydroxymethyl)-1-(4-methylphenyl)sulfinylhexan-2-one?
The InChIKey is ZHUAXEGYRIBUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-11-2-6-14(7-3-11)19(18)10-13(17)5-4-12(8-15)9-16/h2-3,6-7,12,15-16H,4-5,8-10H2,1H3.
What are the key properties of 6-hydroxy-5-(hydroxymethyl)-1-(4-methylphenyl)sulfinylhexan-2-one?
6-hydroxy-5-(hydroxymethyl)-1-(4-methylphenyl)sulfinylhexan-2-one has a molecular weight of 284.38 g/mol, XLogP of 1.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-(hydroxymethyl)-1-(4-methylphenyl)sulfinylhexan-2-one is sourced from PubChem (CID 100916295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).