2-[(4-methylsulfanylphenyl)methylamino]-1-phenylethanol;hydrochloride

C16H20ClNOS — CID 2984278

IUPAC2-[(4-methylsulfanylphenyl)methylamino]-1-phenylethanol;hydrochloride
SMILESCSc1ccc(CNCC(O)c2ccccc2)cc1.Cl
InChIInChI=1S/C16H19NOS.ClH/c1-19-15-9-7-13(8-10-15)11-17-12-16(18)14-5-3-2-4-6-14;/h2-10,16-18H,11-12H2,1H3;1H
InChIKeyLIANISOVSMTUFG-UHFFFAOYSA-N
MW309.86 g/mol
LogP3.65
Rot. Bonds6

About 2-[(4-methylsulfanylphenyl)methylamino]-1-phenylethanol;hydrochloride

2-[(4-methylsulfanylphenyl)methylamino]-1-phenylethanol;hydrochloride (PubChem CID 2984278) has the molecular formula C16H20ClNOS and a molecular weight of 309.86 g/mol. Its IUPAC name is 2-[(4-methylsulfanylphenyl)methylamino]-1-phenylethanol;hydrochloride.

Molecular Properties

Compound Name2-[(4-methylsulfanylphenyl)methylamino]-1-phenylethanol;hydrochloride
PubChem CID2984278
Molecular FormulaC16H20ClNOS
Molecular Weight309.86 g/mol
Exact Mass309.10
IUPAC Name2-[(4-methylsulfanylphenyl)methylamino]-1-phenylethanol;hydrochloride
SMILESCSc1ccc(CNCC(O)c2ccccc2)cc1.Cl
InChIInChI=1S/C16H19NOS.ClH/c1-19-15-9-7-13(8-10-15)11-17-12-16(18)14-5-3-2-4-6-14;/h2-10,16-18H,11-12H2,1H3;1H
InChIKeyLIANISOVSMTUFG-UHFFFAOYSA-N
XLogP3.65
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.86
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfanylphenyl)methylamino]-1-phenylethanol;hydrochloride?
The IUPAC name of 2-[(4-methylsulfanylphenyl)methylamino]-1-phenylethanol;hydrochloride (CID 2984278) is 2-[(4-methylsulfanylphenyl)methylamino]-1-phenylethanol;hydrochloride.
What is the SMILES notation for 2-[(4-methylsulfanylphenyl)methylamino]-1-phenylethanol;hydrochloride?
The canonical SMILES for 2-[(4-methylsulfanylphenyl)methylamino]-1-phenylethanol;hydrochloride is CSc1ccc(CNCC(O)c2ccccc2)cc1.Cl.
What is the InChIKey of 2-[(4-methylsulfanylphenyl)methylamino]-1-phenylethanol;hydrochloride?
The InChIKey is LIANISOVSMTUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS.ClH/c1-19-15-9-7-13(8-10-15)11-17-12-16(18)14-5-3-2-4-6-14;/h2-10,16-18H,11-12H2,1H3;1H.
What are the key properties of 2-[(4-methylsulfanylphenyl)methylamino]-1-phenylethanol;hydrochloride?
2-[(4-methylsulfanylphenyl)methylamino]-1-phenylethanol;hydrochloride has a molecular weight of 309.86 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfanylphenyl)methylamino]-1-phenylethanol;hydrochloride is sourced from PubChem (CID 2984278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).