(2R)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]propan-2-ol

C12H19NO2S — CID 103884180

IUPAC(2R)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]propan-2-ol
SMILESCOc1cc(CNC[C@@H](C)O)ccc1SC
InChIInChI=1S/C12H19NO2S/c1-9(14)7-13-8-10-4-5-12(16-3)11(6-10)15-2/h4-6,9,13-14H,7-8H2,1-3H3/t9-/m1/s1
InChIKeyYQKHCCUGMNBBSF-SECBINFHSA-N
MW241.36 g/mol
LogP1.89
Rot. Bonds6

About (2R)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]propan-2-ol

(2R)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]propan-2-ol (PubChem CID 103884180) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is (2R)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]propan-2-ol
PubChem CID103884180
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name(2R)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]propan-2-ol
SMILESCOc1cc(CNC[C@@H](C)O)ccc1SC
InChIInChI=1S/C12H19NO2S/c1-9(14)7-13-8-10-4-5-12(16-3)11(6-10)15-2/h4-6,9,13-14H,7-8H2,1-3H3/t9-/m1/s1
InChIKeyYQKHCCUGMNBBSF-SECBINFHSA-N
XLogP1.89
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3,3-dimethylbutan-2-ol
CID 111119108
1-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]propan-2-ol
CID 43391975
1-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol;oxalic acid
CID 45074838
(2S)-1-[(3-ethoxy-4-methoxyphenyl)methylamino]propan-2-ol
CID 51432607
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]propan-2-ol
CID 83323480
1-[[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylamino]propan-2-ol
CID 54849084
4-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3,3-dimethylbutan-1-ol
CID 111470685
N'-hydroxy-4-[(2-hydroxypropylamino)methyl]-2-methoxybenzenecarboximidamide
CID 106789546
1-[[(3-methoxy-4-methylsulfanylphenyl)methylamino]methyl]cyclohexan-1-ol
CID 110922677
N-[(3-methoxy-4-methylsulfanylphenyl)methyl]cyclopropanamine
CID 115597475
1-[(3,4-dimethylphenyl)methylamino]propan-2-ol
CID 43220826
(2S)-2-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3-methylbutanoic acid
CID 120510529

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]propan-2-ol?
The IUPAC name of (2R)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]propan-2-ol (CID 103884180) is (2R)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]propan-2-ol.
What is the SMILES notation for (2R)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]propan-2-ol?
The canonical SMILES for (2R)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]propan-2-ol is COc1cc(CNC[C@@H](C)O)ccc1SC.
What is the InChIKey of (2R)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]propan-2-ol?
The InChIKey is YQKHCCUGMNBBSF-SECBINFHSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-9(14)7-13-8-10-4-5-12(16-3)11(6-10)15-2/h4-6,9,13-14H,7-8H2,1-3H3/t9-/m1/s1.
What are the key properties of (2R)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]propan-2-ol?
(2R)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]propan-2-ol has a molecular weight of 241.36 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3-methoxy-4-methylsulfanylphenyl)methylamino]propan-2-ol is sourced from PubChem (CID 103884180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).