1-[(1R)-1-deuterio-2,2-dimethylpropyl]sulfinyl-4-methylbenzene

C12H18OS — CID 101168371

IUPAC1-[(1R)-1-deuterio-2,2-dimethylpropyl]sulfinyl-4-methylbenzene
SMILES[2H][C@@H](S(=O)c1ccc(C)cc1)C(C)(C)C
InChIInChI=1S/C12H18OS/c1-10-5-7-11(8-6-10)14(13)9-12(2,3)4/h5-8H,9H2,1-4H3/i9D/t9-,14?/m1/s1
InChIKeyXVQYUKZHZZHXEE-FXJIYZRQSA-N
MW211.35 g/mol
LogP3.15
Rot. Bonds2

About 1-[(1R)-1-deuterio-2,2-dimethylpropyl]sulfinyl-4-methylbenzene

1-[(1R)-1-deuterio-2,2-dimethylpropyl]sulfinyl-4-methylbenzene (PubChem CID 101168371) has the molecular formula C12H18OS and a molecular weight of 211.35 g/mol. Its IUPAC name is 1-[(1R)-1-deuterio-2,2-dimethylpropyl]sulfinyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(1R)-1-deuterio-2,2-dimethylpropyl]sulfinyl-4-methylbenzene
PubChem CID101168371
Molecular FormulaC12H18OS
Molecular Weight211.35 g/mol
Exact Mass211.11
IUPAC Name1-[(1R)-1-deuterio-2,2-dimethylpropyl]sulfinyl-4-methylbenzene
SMILES[2H][C@@H](S(=O)c1ccc(C)cc1)C(C)(C)C
InChIInChI=1S/C12H18OS/c1-10-5-7-11(8-6-10)14(13)9-12(2,3)4/h5-8H,9H2,1-4H3/i9D/t9-,14?/m1/s1
InChIKeyXVQYUKZHZZHXEE-FXJIYZRQSA-N
XLogP3.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Diiodomethyl p-tolyl sulfone
CID 62738
(2E)-3-(4-methylbenzenesulfonyl)prop-2-enenitrile
CID 5353431
Benzene, ((phenylmethyl)sulfonyl)-,
CID 76561
p-Tolyl sulfoxide
CID 15680
Benzene, 1-methyl-4-(phenylsulfonyl)-
CID 69497
Benzene, 1-methyl-4-(methylthio)-
CID 69334
Benzene, 1,1'-sulfonylbis(4-methyl-
CID 69030
Sulfone, allyl p-tolyl
CID 96276
1-(Ethylsulfonyl)-4-methylbenzene
CID 97651
P-Tolyl vinyl sulfone
CID 79665
Phenyl trans-Styryl Sulfone
CID 736143
1-Tert-butyl-4-(ethenesulfonyl)benzene
CID 879322

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-deuterio-2,2-dimethylpropyl]sulfinyl-4-methylbenzene?
The IUPAC name of 1-[(1R)-1-deuterio-2,2-dimethylpropyl]sulfinyl-4-methylbenzene (CID 101168371) is 1-[(1R)-1-deuterio-2,2-dimethylpropyl]sulfinyl-4-methylbenzene.
What is the SMILES notation for 1-[(1R)-1-deuterio-2,2-dimethylpropyl]sulfinyl-4-methylbenzene?
The canonical SMILES for 1-[(1R)-1-deuterio-2,2-dimethylpropyl]sulfinyl-4-methylbenzene is [2H][C@@H](S(=O)c1ccc(C)cc1)C(C)(C)C.
What is the InChIKey of 1-[(1R)-1-deuterio-2,2-dimethylpropyl]sulfinyl-4-methylbenzene?
The InChIKey is XVQYUKZHZZHXEE-FXJIYZRQSA-N. The full InChI is InChI=1S/C12H18OS/c1-10-5-7-11(8-6-10)14(13)9-12(2,3)4/h5-8H,9H2,1-4H3/i9D/t9-,14?/m1/s1.
What are the key properties of 1-[(1R)-1-deuterio-2,2-dimethylpropyl]sulfinyl-4-methylbenzene?
1-[(1R)-1-deuterio-2,2-dimethylpropyl]sulfinyl-4-methylbenzene has a molecular weight of 211.35 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-deuterio-2,2-dimethylpropyl]sulfinyl-4-methylbenzene is sourced from PubChem (CID 101168371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).