(4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]pentan-3-one

C13H18O2S — CID 10060133

IUPAC(4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]pentan-3-one
SMILESCc1ccc([S@](=O)[C@H](C)C(=O)C(C)C)cc1
InChIInChI=1S/C13H18O2S/c1-9(2)13(14)11(4)16(15)12-7-5-10(3)6-8-12/h5-9,11H,1-4H3/t11-,16-/m1/s1
InChIKeyRGAQBWOVGLTAFS-BDJLRTHQSA-N
MW238.35 g/mol
LogP2.72
Rot. Bonds4

About (4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]pentan-3-one

(4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]pentan-3-one (PubChem CID 10060133) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is (4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]pentan-3-one.

Molecular Properties

Compound Name(4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]pentan-3-one
PubChem CID10060133
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name(4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]pentan-3-one
SMILESCc1ccc([S@](=O)[C@H](C)C(=O)C(C)C)cc1
InChIInChI=1S/C13H18O2S/c1-9(2)13(14)11(4)16(15)12-7-5-10(3)6-8-12/h5-9,11H,1-4H3/t11-,16-/m1/s1
InChIKeyRGAQBWOVGLTAFS-BDJLRTHQSA-N
XLogP2.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-chloroethyl]sulfinyl-4-methylbenzene
CID 102275551
1-(difluoromethylsulfinyl)-4-methylbenzene
CID 586872
2-methylpropanoic acid;1,4-xylene
CID 142846820
2,4-dimethylpentan-3-one;toluene
CID 68919843
(2S,3R)-2-hydroxy-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile
CID 11020514
4-methyl-1-[(R)-(4-methylphenyl)sulfinyl]pent-1-en-3-one
CID 71350229
N-(2-aminophenyl)-2-(4-methylphenyl)sulfinylpropanamide
CID 61302211
(NE,S)-4-methyl-N-(3-methylbutan-2-ylidene)benzenesulfinamide
CID 135085740
(2S,3S)-2-hydroxy-2-methyl-3-[(R)-(4-methylphenyl)sulfinyl]butanenitrile
CID 10037170
4-methylbenzenesulfinic acid;tetrahydrate
CID 155656454
(2R)-1-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10932431
(2R)-2-(benzenesulfinyl)propanoic acid
CID 100915860

Frequently Asked Questions

What is the IUPAC name of (4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]pentan-3-one?
The IUPAC name of (4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]pentan-3-one (CID 10060133) is (4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]pentan-3-one.
What is the SMILES notation for (4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]pentan-3-one?
The canonical SMILES for (4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]pentan-3-one is Cc1ccc([S@](=O)[C@H](C)C(=O)C(C)C)cc1.
What is the InChIKey of (4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]pentan-3-one?
The InChIKey is RGAQBWOVGLTAFS-BDJLRTHQSA-N. The full InChI is InChI=1S/C13H18O2S/c1-9(2)13(14)11(4)16(15)12-7-5-10(3)6-8-12/h5-9,11H,1-4H3/t11-,16-/m1/s1.
What are the key properties of (4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]pentan-3-one?
(4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]pentan-3-one has a molecular weight of 238.35 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-methyl-4-[(R)-(4-methylphenyl)sulfinyl]pentan-3-one is sourced from PubChem (CID 10060133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).