1-(2,5-dimethylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol

C14H23NO2S — CID 113318020

IUPAC1-(2,5-dimethylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol
SMILESCc1ccc(C)c(S(=O)CC(O)CNC(C)C)c1
InChIInChI=1S/C14H23NO2S/c1-10(2)15-8-13(16)9-18(17)14-7-11(3)5-6-12(14)4/h5-7,10,13,15-16H,8-9H2,1-4H3
InChIKeyLXYJVVXKQDEVNG-UHFFFAOYSA-N
MW269.41 g/mol
LogP1.77
Rot. Bonds6

About 1-(2,5-dimethylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol

1-(2,5-dimethylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol (PubChem CID 113318020) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol
PubChem CID113318020
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name1-(2,5-dimethylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol
SMILESCc1ccc(C)c(S(=O)CC(O)CNC(C)C)c1
InChIInChI=1S/C14H23NO2S/c1-10(2)15-8-13(16)9-18(17)14-7-11(3)5-6-12(14)4/h5-7,10,13,15-16H,8-9H2,1-4H3
InChIKeyLXYJVVXKQDEVNG-UHFFFAOYSA-N
XLogP1.77
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol
CID 115476871
1-(2,5-dimethylphenyl)sulfinyl-N-propylpropan-2-amine
CID 64659676
(2R)-1-[(R)-phenylsulfinyl]-3-(propan-2-ylamino)propan-2-ol
CID 97356477
1-(2,5-dimethylphenyl)sulfinyl-N-methylbutan-2-amine
CID 64659088
1-(2,5-dimethylphenyl)sulfinyl-N-methylpentan-2-amine
CID 64657721
1-cyclohexyl-2-(2,5-dimethylphenyl)sulfinyl-N-methylethanamine
CID 104754430
1-(5-amino-2-methylphenyl)sulfinylpropan-2-ol
CID 107889569
3-(2,4-dimethylphenyl)sulfinyl-N-propan-2-ylpropan-1-amine
CID 64658901
3-(2,5-dimethylphenyl)sulfinylbutan-2-one
CID 64636891
1-(3,4-difluorophenyl)-2-(2,5-dimethylphenyl)sulfinylethanone
CID 64637430
2-[2-(2,5-dimethylphenyl)sulfinylethyl]-1,3-dioxane
CID 66472569
2-(2,5-dimethylphenyl)sulfinyl-1-(3-methylphenyl)ethanone
CID 64637434

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-(2,5-dimethylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol (CID 113318020) is 1-(2,5-dimethylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-(2,5-dimethylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-(2,5-dimethylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol is Cc1ccc(C)c(S(=O)CC(O)CNC(C)C)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is LXYJVVXKQDEVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-10(2)15-8-13(16)9-18(17)14-7-11(3)5-6-12(14)4/h5-7,10,13,15-16H,8-9H2,1-4H3.
What are the key properties of 1-(2,5-dimethylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol?
1-(2,5-dimethylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 269.41 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 113318020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).