(1R,2R,4S)-2-[(dimethylamino)methyl]-1-(3-methyl-2-sulfanylphenyl)-4-phenylmethoxycyclohexan-1-ol;hydrochloride

C23H32ClNO2S — CID 67641634

IUPAC(1R,2R,4S)-2-[(dimethylamino)methyl]-1-(3-methyl-2-sulfanylphenyl)-4-phenylmethoxycyclohexan-1-ol;hydrochloride
SMILESCc1cccc([C@@]2(O)CC[C@H](OCc3ccccc3)C[C@@H]2CN(C)C)c1S.Cl
InChIInChI=1S/C23H31NO2S.ClH/c1-17-8-7-11-21(22(17)27)23(25)13-12-20(14-19(23)15-24(2)3)26-16-18-9-5-4-6-10-18;/h4-11,19-20,25,27H,12-16H2,1-3H3;1H/t19-,20+,23-;/m1./s1
InChIKeyNDCJNCNBCKELIW-XUXADIIKSA-N
MW422.03 g/mol
LogP4.84
Rot. Bonds6

About (1R,2R,4S)-2-[(dimethylamino)methyl]-1-(3-methyl-2-sulfanylphenyl)-4-phenylmethoxycyclohexan-1-ol;hydrochloride

(1R,2R,4S)-2-[(dimethylamino)methyl]-1-(3-methyl-2-sulfanylphenyl)-4-phenylmethoxycyclohexan-1-ol;hydrochloride (PubChem CID 67641634) has the molecular formula C23H32ClNO2S and a molecular weight of 422.03 g/mol. Its IUPAC name is (1R,2R,4S)-2-[(dimethylamino)methyl]-1-(3-methyl-2-sulfanylphenyl)-4-phenylmethoxycyclohexan-1-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2R,4S)-2-[(dimethylamino)methyl]-1-(3-methyl-2-sulfanylphenyl)-4-phenylmethoxycyclohexan-1-ol;hydrochloride
PubChem CID67641634
Molecular FormulaC23H32ClNO2S
Molecular Weight422.03 g/mol
Exact Mass421.18
IUPAC Name(1R,2R,4S)-2-[(dimethylamino)methyl]-1-(3-methyl-2-sulfanylphenyl)-4-phenylmethoxycyclohexan-1-ol;hydrochloride
SMILESCc1cccc([C@@]2(O)CC[C@H](OCc3ccccc3)C[C@@H]2CN(C)C)c1S.Cl
InChIInChI=1S/C23H31NO2S.ClH/c1-17-8-7-11-21(22(17)27)23(25)13-12-20(14-19(23)15-24(2)3)26-16-18-9-5-4-6-10-18;/h4-11,19-20,25,27H,12-16H2,1-3H3;1H/t19-,20+,23-;/m1./s1
InChIKeyNDCJNCNBCKELIW-XUXADIIKSA-N
XLogP4.84
TPSA32.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.03
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-[(dimethylamino)methyl]-1-(3-methyl-2-sulfanylphenyl)-4-phenylmethoxycyclohexan-1-ol;hydrochloride?
The IUPAC name of (1R,2R,4S)-2-[(dimethylamino)methyl]-1-(3-methyl-2-sulfanylphenyl)-4-phenylmethoxycyclohexan-1-ol;hydrochloride (CID 67641634) is (1R,2R,4S)-2-[(dimethylamino)methyl]-1-(3-methyl-2-sulfanylphenyl)-4-phenylmethoxycyclohexan-1-ol;hydrochloride.
What is the SMILES notation for (1R,2R,4S)-2-[(dimethylamino)methyl]-1-(3-methyl-2-sulfanylphenyl)-4-phenylmethoxycyclohexan-1-ol;hydrochloride?
The canonical SMILES for (1R,2R,4S)-2-[(dimethylamino)methyl]-1-(3-methyl-2-sulfanylphenyl)-4-phenylmethoxycyclohexan-1-ol;hydrochloride is Cc1cccc([C@@]2(O)CC[C@H](OCc3ccccc3)C[C@@H]2CN(C)C)c1S.Cl.
What is the InChIKey of (1R,2R,4S)-2-[(dimethylamino)methyl]-1-(3-methyl-2-sulfanylphenyl)-4-phenylmethoxycyclohexan-1-ol;hydrochloride?
The InChIKey is NDCJNCNBCKELIW-XUXADIIKSA-N. The full InChI is InChI=1S/C23H31NO2S.ClH/c1-17-8-7-11-21(22(17)27)23(25)13-12-20(14-19(23)15-24(2)3)26-16-18-9-5-4-6-10-18;/h4-11,19-20,25,27H,12-16H2,1-3H3;1H/t19-,20+,23-;/m1./s1.
What are the key properties of (1R,2R,4S)-2-[(dimethylamino)methyl]-1-(3-methyl-2-sulfanylphenyl)-4-phenylmethoxycyclohexan-1-ol;hydrochloride?
(1R,2R,4S)-2-[(dimethylamino)methyl]-1-(3-methyl-2-sulfanylphenyl)-4-phenylmethoxycyclohexan-1-ol;hydrochloride has a molecular weight of 422.03 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-[(dimethylamino)methyl]-1-(3-methyl-2-sulfanylphenyl)-4-phenylmethoxycyclohexan-1-ol;hydrochloride is sourced from PubChem (CID 67641634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).