(1S)-2-(3-methylsulfonylpropylamino)-1-phenylethanol

C12H19NO3S — CID 93451131

IUPAC(1S)-2-(3-methylsulfonylpropylamino)-1-phenylethanol
SMILESCS(=O)(=O)CCCNC[C@@H](O)c1ccccc1
InChIInChI=1S/C12H19NO3S/c1-17(15,16)9-5-8-13-10-12(14)11-6-3-2-4-7-11/h2-4,6-7,12-14H,5,8-10H2,1H3/t12-/m1/s1
InChIKeyIFBMPBNGLFHMPL-GFCCVEGCSA-N
MW257.36 g/mol
LogP0.74
Rot. Bonds7

About (1S)-2-(3-methylsulfonylpropylamino)-1-phenylethanol

(1S)-2-(3-methylsulfonylpropylamino)-1-phenylethanol (PubChem CID 93451131) has the molecular formula C12H19NO3S and a molecular weight of 257.36 g/mol. Its IUPAC name is (1S)-2-(3-methylsulfonylpropylamino)-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2-(3-methylsulfonylpropylamino)-1-phenylethanol
PubChem CID93451131
Molecular FormulaC12H19NO3S
Molecular Weight257.36 g/mol
Exact Mass257.11
IUPAC Name(1S)-2-(3-methylsulfonylpropylamino)-1-phenylethanol
SMILESCS(=O)(=O)CCCNC[C@@H](O)c1ccccc1
InChIInChI=1S/C12H19NO3S/c1-17(15,16)9-5-8-13-10-12(14)11-6-3-2-4-7-11/h2-4,6-7,12-14H,5,8-10H2,1H3/t12-/m1/s1
InChIKeyIFBMPBNGLFHMPL-GFCCVEGCSA-N
XLogP0.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol
CID 54905464
N-ethyl-N-[3-[(2-hydroxy-2-phenylethyl)amino]propyl]methanesulfonamide
CID 61013662
2-(2-methylsulfonylethylamino)-1-(4-propan-2-ylphenyl)ethanol
CID 54934596
(1S)-2-(hexylamino)-1-phenylethanol
CID 102581936
N-[3-[(2-hydroxy-2-phenylethyl)amino]propyl]acetamide
CID 82312079
2-(2-methylsulfonylethylamino)-1-naphthalen-2-ylethanol
CID 60918702
1-(3-bromophenyl)-2-(2-methylsulfonylethylamino)ethanol
CID 54935167
(1R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1-phenylethanol
CID 902475
1-(2,5-difluorophenyl)-2-(3-methylsulfonylpropylamino)ethanol
CID 54905559
4-methylsulfonyl-1-(4-phenylphenyl)butan-1-ol
CID 65148469
1-[[(2S)-2-hydroxy-2-phenylethyl]amino]propane-2-sulfonic acid
CID 87095458
(1S)-2-(2-hydroxysulfonothioyloxyethylamino)-1-phenylethanol
CID 90473582

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(3-methylsulfonylpropylamino)-1-phenylethanol?
The IUPAC name of (1S)-2-(3-methylsulfonylpropylamino)-1-phenylethanol (CID 93451131) is (1S)-2-(3-methylsulfonylpropylamino)-1-phenylethanol.
What is the SMILES notation for (1S)-2-(3-methylsulfonylpropylamino)-1-phenylethanol?
The canonical SMILES for (1S)-2-(3-methylsulfonylpropylamino)-1-phenylethanol is CS(=O)(=O)CCCNC[C@@H](O)c1ccccc1.
What is the InChIKey of (1S)-2-(3-methylsulfonylpropylamino)-1-phenylethanol?
The InChIKey is IFBMPBNGLFHMPL-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-17(15,16)9-5-8-13-10-12(14)11-6-3-2-4-7-11/h2-4,6-7,12-14H,5,8-10H2,1H3/t12-/m1/s1.
What are the key properties of (1S)-2-(3-methylsulfonylpropylamino)-1-phenylethanol?
(1S)-2-(3-methylsulfonylpropylamino)-1-phenylethanol has a molecular weight of 257.36 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(3-methylsulfonylpropylamino)-1-phenylethanol is sourced from PubChem (CID 93451131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).