(2S)-2-[(2-methylsulfanyl-1-phenylethyl)amino]propan-1-ol

C12H19NOS — CID 103789127

IUPAC(2S)-2-[(2-methylsulfanyl-1-phenylethyl)amino]propan-1-ol
SMILESCSCC(N[C@@H](C)CO)c1ccccc1
InChIInChI=1S/C12H19NOS/c1-10(8-14)13-12(9-15-2)11-6-4-3-5-7-11/h3-7,10,12-14H,8-9H2,1-2H3/t10-,12?/m0/s1
InChIKeyKSGSIZNPOFZUCB-NUHJPDEHSA-N
MW225.36 g/mol
LogP2.06
Rot. Bonds6

About (2S)-2-[(2-methylsulfanyl-1-phenylethyl)amino]propan-1-ol

(2S)-2-[(2-methylsulfanyl-1-phenylethyl)amino]propan-1-ol (PubChem CID 103789127) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is (2S)-2-[(2-methylsulfanyl-1-phenylethyl)amino]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(2-methylsulfanyl-1-phenylethyl)amino]propan-1-ol
PubChem CID103789127
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name(2S)-2-[(2-methylsulfanyl-1-phenylethyl)amino]propan-1-ol
SMILESCSCC(N[C@@H](C)CO)c1ccccc1
InChIInChI=1S/C12H19NOS/c1-10(8-14)13-12(9-15-2)11-6-4-3-5-7-11/h3-7,10,12-14H,8-9H2,1-2H3/t10-,12?/m0/s1
InChIKeyKSGSIZNPOFZUCB-NUHJPDEHSA-N
XLogP2.06
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(1,2-diphenylethylamino)propan-1-ol
CID 114986946
2-(benzhydrylamino)propan-1-ol
CID 43499566
1-[(1S)-2-hydroxy-1-phenylethyl]-3-(1-methylsulfanylpropan-2-yl)urea
CID 75517861
(2S)-2-phenyl-2-(1-phenylpropan-2-ylamino)ethanol
CID 107862161
2-(1-methoxypropan-2-ylamino)-2-phenylethanol
CID 63182604
(2R)-2-(1-ethylsulfonylpropan-2-ylamino)-2-phenylethanol
CID 113350842
(2R)-2-methylsulfanyl-N-[(1S)-2-methylsulfanyl-1-phenylethyl]propanamide
CID 97214831
(2S)-2-(1-cyclopropylpropan-2-ylamino)-2-phenylethanol
CID 103784069
(2R)-2-(heptan-2-ylamino)-2-phenylethanol
CID 103788664
4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pentanoic acid
CID 107862309
(2R)-2-(4-methoxybutan-2-ylamino)-2-phenylethanol
CID 103788815
(2S)-2-[(2-methyl-1-phenylpropyl)amino]-2-phenylethanol
CID 107862261

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylsulfanyl-1-phenylethyl)amino]propan-1-ol?
The IUPAC name of (2S)-2-[(2-methylsulfanyl-1-phenylethyl)amino]propan-1-ol (CID 103789127) is (2S)-2-[(2-methylsulfanyl-1-phenylethyl)amino]propan-1-ol.
What is the SMILES notation for (2S)-2-[(2-methylsulfanyl-1-phenylethyl)amino]propan-1-ol?
The canonical SMILES for (2S)-2-[(2-methylsulfanyl-1-phenylethyl)amino]propan-1-ol is CSCC(N[C@@H](C)CO)c1ccccc1.
What is the InChIKey of (2S)-2-[(2-methylsulfanyl-1-phenylethyl)amino]propan-1-ol?
The InChIKey is KSGSIZNPOFZUCB-NUHJPDEHSA-N. The full InChI is InChI=1S/C12H19NOS/c1-10(8-14)13-12(9-15-2)11-6-4-3-5-7-11/h3-7,10,12-14H,8-9H2,1-2H3/t10-,12?/m0/s1.
What are the key properties of (2S)-2-[(2-methylsulfanyl-1-phenylethyl)amino]propan-1-ol?
(2S)-2-[(2-methylsulfanyl-1-phenylethyl)amino]propan-1-ol has a molecular weight of 225.36 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylsulfanyl-1-phenylethyl)amino]propan-1-ol is sourced from PubChem (CID 103789127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).