(2R,3S)-1-cyclohexylsulfanyl-3-(dibenzylamino)-5-methylhexan-2-ol

C27H39NOS — CID 102512934

IUPAC(2R,3S)-1-cyclohexylsulfanyl-3-(dibenzylamino)-5-methylhexan-2-ol
SMILESCC(C)C[C@@H]([C@@H](O)CSC1CCCCC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H39NOS/c1-22(2)18-26(27(29)21-30-25-16-10-5-11-17-25)28(19-23-12-6-3-7-13-23)20-24-14-8-4-9-15-24/h3-4,6-9,12-15,22,25-27,29H,5,10-11,16-21H2,1-2H3/t26-,27-/m0/s1
InChIKeyRNCAITOMYMWBJC-SVBPBHIXSA-N
MW425.68 g/mol
LogP6.53
Rot. Bonds11

About (2R,3S)-1-cyclohexylsulfanyl-3-(dibenzylamino)-5-methylhexan-2-ol

(2R,3S)-1-cyclohexylsulfanyl-3-(dibenzylamino)-5-methylhexan-2-ol (PubChem CID 102512934) has the molecular formula C27H39NOS and a molecular weight of 425.68 g/mol. Its IUPAC name is (2R,3S)-1-cyclohexylsulfanyl-3-(dibenzylamino)-5-methylhexan-2-ol.

Molecular Properties

Compound Name(2R,3S)-1-cyclohexylsulfanyl-3-(dibenzylamino)-5-methylhexan-2-ol
PubChem CID102512934
Molecular FormulaC27H39NOS
Molecular Weight425.68 g/mol
Exact Mass425.28
IUPAC Name(2R,3S)-1-cyclohexylsulfanyl-3-(dibenzylamino)-5-methylhexan-2-ol
SMILESCC(C)C[C@@H]([C@@H](O)CSC1CCCCC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H39NOS/c1-22(2)18-26(27(29)21-30-25-16-10-5-11-17-25)28(19-23-12-6-3-7-13-23)20-24-14-8-4-9-15-24/h3-4,6-9,12-15,22,25-27,29H,5,10-11,16-21H2,1-2H3/t26-,27-/m0/s1
InChIKeyRNCAITOMYMWBJC-SVBPBHIXSA-N
XLogP6.53
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.68
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,3S)-1-cyclohexylsulfanyl-3-(dibenzylamino)-5-methylhexan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[Bis(phenylmethyl)amino]-3-methyl-1-butanol
CID 10517107
1-[Benzyl(methyl)amino]-3-benzylsulfanylpropan-2-ol
CID 44427659
(S)-2-(N,N-Dibenzylamino)-3-methylbutanol
CID 13949606
1-Benzhydrylsulfanyl-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol
CID 14810501
1-(Dibenzylamino)-3-(3-phenylpropylsulfanyl)propan-2-ol
CID 70686447
1-(Dibenzylamino)-3-(3,5-dimethylphenyl)sulfanylpropan-2-ol
CID 70688547
1-(Dibenzylamino)-3-phenylsulfanylpropan-2-ol
CID 70690596
1-(Dibenzylamino)-3-(4-fluorophenyl)sulfanylpropan-2-ol
CID 70690597
1-(Dibenzylamino)-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 70692747
1-(Dibenzylamino)-3-(2-ethylphenyl)sulfanylpropan-2-ol
CID 70692748
1-(Dibenzylamino)-3-(2-fluorophenyl)sulfanylpropan-2-ol
CID 70696827
(2S)-2-[Bis(phenylmethyl)amino]-4-methyl-1-pentanol
CID 10780364

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-cyclohexylsulfanyl-3-(dibenzylamino)-5-methylhexan-2-ol?
The IUPAC name of (2R,3S)-1-cyclohexylsulfanyl-3-(dibenzylamino)-5-methylhexan-2-ol (CID 102512934) is (2R,3S)-1-cyclohexylsulfanyl-3-(dibenzylamino)-5-methylhexan-2-ol.
What is the SMILES notation for (2R,3S)-1-cyclohexylsulfanyl-3-(dibenzylamino)-5-methylhexan-2-ol?
The canonical SMILES for (2R,3S)-1-cyclohexylsulfanyl-3-(dibenzylamino)-5-methylhexan-2-ol is CC(C)C[C@@H]([C@@H](O)CSC1CCCCC1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2R,3S)-1-cyclohexylsulfanyl-3-(dibenzylamino)-5-methylhexan-2-ol?
The InChIKey is RNCAITOMYMWBJC-SVBPBHIXSA-N. The full InChI is InChI=1S/C27H39NOS/c1-22(2)18-26(27(29)21-30-25-16-10-5-11-17-25)28(19-23-12-6-3-7-13-23)20-24-14-8-4-9-15-24/h3-4,6-9,12-15,22,25-27,29H,5,10-11,16-21H2,1-2H3/t26-,27-/m0/s1.
What are the key properties of (2R,3S)-1-cyclohexylsulfanyl-3-(dibenzylamino)-5-methylhexan-2-ol?
(2R,3S)-1-cyclohexylsulfanyl-3-(dibenzylamino)-5-methylhexan-2-ol has a molecular weight of 425.68 g/mol, XLogP of 6.53, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-cyclohexylsulfanyl-3-(dibenzylamino)-5-methylhexan-2-ol is sourced from PubChem (CID 102512934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).