(2S)-1-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)sulfanylpropan-2-ol

C17H20ClNO2S — CID 34364222

IUPAC(2S)-1-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)sulfanylpropan-2-ol
SMILESCOc1ccc(SC[C@@H](O)CNCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H20ClNO2S/c1-21-16-6-8-17(9-7-16)22-12-15(20)11-19-10-13-2-4-14(18)5-3-13/h2-9,15,19-20H,10-12H2,1H3/t15-/m0/s1
InChIKeyVADJDVLFKQUAKK-HNNXBMFYSA-N
MW337.87 g/mol
LogP3.59
Rot. Bonds8

About (2S)-1-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)sulfanylpropan-2-ol

(2S)-1-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)sulfanylpropan-2-ol (PubChem CID 34364222) has the molecular formula C17H20ClNO2S and a molecular weight of 337.87 g/mol. Its IUPAC name is (2S)-1-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)sulfanylpropan-2-ol
PubChem CID34364222
Molecular FormulaC17H20ClNO2S
Molecular Weight337.87 g/mol
Exact Mass337.09
IUPAC Name(2S)-1-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)sulfanylpropan-2-ol
SMILESCOc1ccc(SC[C@@H](O)CNCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H20ClNO2S/c1-21-16-6-8-17(9-7-16)22-12-15(20)11-19-10-13-2-4-14(18)5-3-13/h2-9,15,19-20H,10-12H2,1H3/t15-/m0/s1
InChIKeyVADJDVLFKQUAKK-HNNXBMFYSA-N
XLogP3.59
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.87
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)sulfanylpropan-2-ol chloride
CID 45108774
1-(2-methoxyethylamino)-3-(4-methoxyphenyl)sulfanylpropan-2-ol
CID 115476235
1-[(4-methoxyphenyl)methylamino]butan-2-ol
CID 23060649
1-(4-chlorophenyl)-3-(4-methoxyphenyl)propan-2-ol
CID 61375521
1-(4-chlorophenyl)sulfanyl-3-(4-methylphenyl)propan-2-ol
CID 66145326
3-[(6-methoxynaphthalen-2-yl)methylamino]propane-1,2-diol
CID 66175454
1-[(4-chlorophenyl)methylamino]-3-propan-2-yloxypropan-2-ol
CID 60632998
1-(4-chlorophenyl)sulfanylbutan-2-ol
CID 22247728
2-[(4-methoxyphenyl)methylamino]-1-(4-methylphenyl)ethanol
CID 82312256
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191753
(1R)-N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 28738276
N-[(4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)methanamine
CID 796206

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)sulfanylpropan-2-ol?
The IUPAC name of (2S)-1-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)sulfanylpropan-2-ol (CID 34364222) is (2S)-1-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)sulfanylpropan-2-ol.
What is the SMILES notation for (2S)-1-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)sulfanylpropan-2-ol?
The canonical SMILES for (2S)-1-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)sulfanylpropan-2-ol is COc1ccc(SC[C@@H](O)CNCc2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S)-1-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)sulfanylpropan-2-ol?
The InChIKey is VADJDVLFKQUAKK-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20ClNO2S/c1-21-16-6-8-17(9-7-16)22-12-15(20)11-19-10-13-2-4-14(18)5-3-13/h2-9,15,19-20H,10-12H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-1-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)sulfanylpropan-2-ol?
(2S)-1-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)sulfanylpropan-2-ol has a molecular weight of 337.87 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-chlorophenyl)methylamino]-3-(4-methoxyphenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 34364222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).