(1S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(3,4-dimethylphenyl)ethanol

C16H21NO4S — CID 95197515

IUPAC(1S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(3,4-dimethylphenyl)ethanol
SMILESCc1ccc([C@H](O)CS(=O)(=O)Cc2c(C)noc2C)cc1C
InChIInChI=1S/C16H21NO4S/c1-10-5-6-14(7-11(10)2)16(18)9-22(19,20)8-15-12(3)17-21-13(15)4/h5-7,16,18H,8-9H2,1-4H3/t16-/m1/s1
InChIKeyUTBLHCUQKUCVIN-MRXNPFEDSA-N
MW323.41 g/mol
LogP2.56
Rot. Bonds5

About (1S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(3,4-dimethylphenyl)ethanol

(1S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(3,4-dimethylphenyl)ethanol (PubChem CID 95197515) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is (1S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(3,4-dimethylphenyl)ethanol.

Molecular Properties

Compound Name(1S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(3,4-dimethylphenyl)ethanol
PubChem CID95197515
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name(1S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(3,4-dimethylphenyl)ethanol
SMILESCc1ccc([C@H](O)CS(=O)(=O)Cc2c(C)noc2C)cc1C
InChIInChI=1S/C16H21NO4S/c1-10-5-6-14(7-11(10)2)16(18)9-22(19,20)8-15-12(3)17-21-13(15)4/h5-7,16,18H,8-9H2,1-4H3/t16-/m1/s1
InChIKeyUTBLHCUQKUCVIN-MRXNPFEDSA-N
XLogP2.56
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(3,5-dimethylphenyl)ethanol
CID 111472429
1-(2-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]ethanol
CID 47559752
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-N,N-di(propan-2-yl)acetamide
CID 86923030
(1R)-2-chloro-1-(3,4-dimethylphenyl)ethanol
CID 83000699
N-[(1R)-1-(3,4-dimethylphenyl)propyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 100730820
N-[1-(3,4-dimethylphenyl)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 2970413
1-(3,4-dimethylphenyl)-3-methylsulfonylpropan-1-ol
CID 65148550
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonylmethyl]benzoic acid
CID 94805166
1-(3,4-dimethylphenyl)-4-methylpentan-1-ol
CID 61100498
N-[4-[1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]ethyl]phenyl]methanesulfonamide
CID 91644789
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-2-methylbenzoic acid
CID 81435987
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]phenyl]ethanone
CID 82165506

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(3,4-dimethylphenyl)ethanol?
The IUPAC name of (1S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(3,4-dimethylphenyl)ethanol (CID 95197515) is (1S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(3,4-dimethylphenyl)ethanol.
What is the SMILES notation for (1S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(3,4-dimethylphenyl)ethanol?
The canonical SMILES for (1S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(3,4-dimethylphenyl)ethanol is Cc1ccc([C@H](O)CS(=O)(=O)Cc2c(C)noc2C)cc1C.
What is the InChIKey of (1S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(3,4-dimethylphenyl)ethanol?
The InChIKey is UTBLHCUQKUCVIN-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-10-5-6-14(7-11(10)2)16(18)9-22(19,20)8-15-12(3)17-21-13(15)4/h5-7,16,18H,8-9H2,1-4H3/t16-/m1/s1.
What are the key properties of (1S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(3,4-dimethylphenyl)ethanol?
(1S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(3,4-dimethylphenyl)ethanol has a molecular weight of 323.41 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfonyl]-1-(3,4-dimethylphenyl)ethanol is sourced from PubChem (CID 95197515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).