1-(4-methylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol

C13H21NO2S — CID 115476871

IUPAC1-(4-methylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol
SMILESCc1ccc(S(=O)CC(O)CNC(C)C)cc1
InChIInChI=1S/C13H21NO2S/c1-10(2)14-8-12(15)9-17(16)13-6-4-11(3)5-7-13/h4-7,10,12,14-15H,8-9H2,1-3H3
InChIKeyKVNCPTWJFWCYBZ-UHFFFAOYSA-N
MW255.38 g/mol
LogP1.46
Rot. Bonds6

About 1-(4-methylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol

1-(4-methylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol (PubChem CID 115476871) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol
PubChem CID115476871
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name1-(4-methylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol
SMILESCc1ccc(S(=O)CC(O)CNC(C)C)cc1
InChIInChI=1S/C13H21NO2S/c1-10(2)14-8-12(15)9-17(16)13-6-4-11(3)5-7-13/h4-7,10,12,14-15H,8-9H2,1-3H3
InChIKeyKVNCPTWJFWCYBZ-UHFFFAOYSA-N
XLogP1.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(4-methylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-[(R)-phenylsulfinyl]-3-(propan-2-ylamino)propan-2-ol
CID 97356477
1-(2,5-dimethylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol
CID 113318020
(2R)-1-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10932431
(2S,4R)-5-[(R)-(4-methylphenyl)sulfinyl]pentane-1,2,4-triol
CID 44545147
(2S,4R,5S)-1,5-bis[(4-methylphenyl)sulfinyl]hexane-2,4-diol
CID 102094169
methyl (5R)-5-hydroxy-6-(4-methylphenyl)sulfinyl-3-oxohexanoate
CID 100993061
methyl (5S)-5-hydroxy-6-(4-methylphenyl)sulfinylhexanoate
CID 141448734
(6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptan-2-one
CID 10945449
1-(2,2-dimethoxyethylsulfinyl)-4-methylbenzene
CID 66220895
(2R,3S)-1-bromo-4-(4-methylphenyl)sulfinylbutane-2,3-diol
CID 100945060
(2R)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinylpropan-2-ol
CID 102096195
N-ethyl-1-(4-methylphenyl)sulfinylbutan-2-amine
CID 64659057

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-(4-methylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol (CID 115476871) is 1-(4-methylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-(4-methylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-(4-methylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol is Cc1ccc(S(=O)CC(O)CNC(C)C)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is KVNCPTWJFWCYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-10(2)14-8-12(15)9-17(16)13-6-4-11(3)5-7-13/h4-7,10,12,14-15H,8-9H2,1-3H3.
What are the key properties of 1-(4-methylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol?
1-(4-methylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 255.38 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfinyl-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 115476871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).