(1R)-2-amino-1-(3-chloro-4-methylsulfanylphenyl)ethanol

C9H12ClNOS — CID 54071116

IUPAC(1R)-2-amino-1-(3-chloro-4-methylsulfanylphenyl)ethanol
SMILESCSc1ccc([C@@H](O)CN)cc1Cl
InChIInChI=1S/C9H12ClNOS/c1-13-9-3-2-6(4-7(9)10)8(12)5-11/h2-4,8,12H,5,11H2,1H3/t8-/m0/s1
InChIKeyMGMZKERXYUUUJI-QMMMGPOBSA-N
MW217.72 g/mol
LogP2.05
Rot. Bonds3

About (1R)-2-amino-1-(3-chloro-4-methylsulfanylphenyl)ethanol

(1R)-2-amino-1-(3-chloro-4-methylsulfanylphenyl)ethanol (PubChem CID 54071116) has the molecular formula C9H12ClNOS and a molecular weight of 217.72 g/mol. Its IUPAC name is (1R)-2-amino-1-(3-chloro-4-methylsulfanylphenyl)ethanol.

Molecular Properties

Compound Name(1R)-2-amino-1-(3-chloro-4-methylsulfanylphenyl)ethanol
PubChem CID54071116
Molecular FormulaC9H12ClNOS
Molecular Weight217.72 g/mol
Exact Mass217.03
IUPAC Name(1R)-2-amino-1-(3-chloro-4-methylsulfanylphenyl)ethanol
SMILESCSc1ccc([C@@H](O)CN)cc1Cl
InChIInChI=1S/C9H12ClNOS/c1-13-9-3-2-6(4-7(9)10)8(12)5-11/h2-4,8,12H,5,11H2,1H3/t8-/m0/s1
InChIKeyMGMZKERXYUUUJI-QMMMGPOBSA-N
XLogP2.05
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.72
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(3-bromo-4-methylsulfanylphenyl)ethanol
CID 84710742
(1S)-2-amino-1-(4-chloro-3-methylphenyl)ethanol
CID 95944344
2-amino-1-(3-chloro-4-fluoro-5-methylphenyl)ethanol
CID 84671959
methyl 2-(3-chloro-4-methylsulfanylphenyl)propanoate
CID 70816255
2-(3-chloro-4-methylsulfanylphenyl)ethanamine
CID 81159751
3-amino-1-(3,4-dichlorophenyl)propan-1-ol;hydrochloride
CID 140626356
2-amino-1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanol
CID 117468734
(1S)-3-amino-1-(3-chloro-4-fluorophenyl)propan-1-ol
CID 96845808
2-amino-1-[4-(1-hydroxyethyl)phenyl]ethanol
CID 117278888
2-amino-1-(4-chloro-3,5-dimethylphenyl)ethanol
CID 84775613
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanol
CID 13079645
2-amino-1-(3-bromo-4-methylphenyl)ethanol
CID 82474259

Frequently Asked Questions

What is the IUPAC name of (1R)-2-amino-1-(3-chloro-4-methylsulfanylphenyl)ethanol?
The IUPAC name of (1R)-2-amino-1-(3-chloro-4-methylsulfanylphenyl)ethanol (CID 54071116) is (1R)-2-amino-1-(3-chloro-4-methylsulfanylphenyl)ethanol.
What is the SMILES notation for (1R)-2-amino-1-(3-chloro-4-methylsulfanylphenyl)ethanol?
The canonical SMILES for (1R)-2-amino-1-(3-chloro-4-methylsulfanylphenyl)ethanol is CSc1ccc([C@@H](O)CN)cc1Cl.
What is the InChIKey of (1R)-2-amino-1-(3-chloro-4-methylsulfanylphenyl)ethanol?
The InChIKey is MGMZKERXYUUUJI-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H12ClNOS/c1-13-9-3-2-6(4-7(9)10)8(12)5-11/h2-4,8,12H,5,11H2,1H3/t8-/m0/s1.
What are the key properties of (1R)-2-amino-1-(3-chloro-4-methylsulfanylphenyl)ethanol?
(1R)-2-amino-1-(3-chloro-4-methylsulfanylphenyl)ethanol has a molecular weight of 217.72 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-amino-1-(3-chloro-4-methylsulfanylphenyl)ethanol is sourced from PubChem (CID 54071116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).