2-[[(1R,3S)-3-phenylcyclohexyl]amino]-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride

C24H34ClNOS — CID 70455581

IUPAC2-[[(1R,3S)-3-phenylcyclohexyl]amino]-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride
SMILESCC(C)Sc1ccc(C(O)C(C)N[C@@H]2CCC[C@H](c3ccccc3)C2)cc1.Cl
InChIInChI=1S/C24H33NOS.ClH/c1-17(2)27-23-14-12-20(13-15-23)24(26)18(3)25-22-11-7-10-21(16-22)19-8-5-4-6-9-19;/h4-6,8-9,12-15,17-18,21-22,24-26H,7,10-11,16H2,1-3H3;1H/t18?,21-,22+,24?;/m0./s1
InChIKeyAJYQZCZQOFDJBZ-MHEWQNNTSA-N
MW420.06 g/mol
LogP6.35
Rot. Bonds7

About 2-[[(1R,3S)-3-phenylcyclohexyl]amino]-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride

2-[[(1R,3S)-3-phenylcyclohexyl]amino]-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride (PubChem CID 70455581) has the molecular formula C24H34ClNOS and a molecular weight of 420.06 g/mol. Its IUPAC name is 2-[[(1R,3S)-3-phenylcyclohexyl]amino]-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-[[(1R,3S)-3-phenylcyclohexyl]amino]-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride
PubChem CID70455581
Molecular FormulaC24H34ClNOS
Molecular Weight420.06 g/mol
Exact Mass419.20
IUPAC Name2-[[(1R,3S)-3-phenylcyclohexyl]amino]-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride
SMILESCC(C)Sc1ccc(C(O)C(C)N[C@@H]2CCC[C@H](c3ccccc3)C2)cc1.Cl
InChIInChI=1S/C24H33NOS.ClH/c1-17(2)27-23-14-12-20(13-15-23)24(26)18(3)25-22-11-7-10-21(16-22)19-8-5-4-6-9-19;/h4-6,8-9,12-15,17-18,21-22,24-26H,7,10-11,16H2,1-3H3;1H/t18?,21-,22+,24?;/m0./s1
InChIKeyAJYQZCZQOFDJBZ-MHEWQNNTSA-N
XLogP6.35
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.06
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,3S)-3-phenylcyclohexyl]amino]-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride?
The IUPAC name of 2-[[(1R,3S)-3-phenylcyclohexyl]amino]-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride (CID 70455581) is 2-[[(1R,3S)-3-phenylcyclohexyl]amino]-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride.
What is the SMILES notation for 2-[[(1R,3S)-3-phenylcyclohexyl]amino]-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride?
The canonical SMILES for 2-[[(1R,3S)-3-phenylcyclohexyl]amino]-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride is CC(C)Sc1ccc(C(O)C(C)N[C@@H]2CCC[C@H](c3ccccc3)C2)cc1.Cl.
What is the InChIKey of 2-[[(1R,3S)-3-phenylcyclohexyl]amino]-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride?
The InChIKey is AJYQZCZQOFDJBZ-MHEWQNNTSA-N. The full InChI is InChI=1S/C24H33NOS.ClH/c1-17(2)27-23-14-12-20(13-15-23)24(26)18(3)25-22-11-7-10-21(16-22)19-8-5-4-6-9-19;/h4-6,8-9,12-15,17-18,21-22,24-26H,7,10-11,16H2,1-3H3;1H/t18?,21-,22+,24?;/m0./s1.
What are the key properties of 2-[[(1R,3S)-3-phenylcyclohexyl]amino]-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride?
2-[[(1R,3S)-3-phenylcyclohexyl]amino]-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride has a molecular weight of 420.06 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,3S)-3-phenylcyclohexyl]amino]-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol;hydrochloride is sourced from PubChem (CID 70455581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).