(1R,2S)-2-methylsulfanyl-2-pyridin-2-ylsulfanyl-1-(2,4,6-trimethylphenyl)ethanol

C17H21NOS2 — CID 134929663

IUPAC(1R,2S)-2-methylsulfanyl-2-pyridin-2-ylsulfanyl-1-(2,4,6-trimethylphenyl)ethanol
SMILESCS[C@@H](Sc1ccccn1)[C@H](O)c1c(C)cc(C)cc1C
InChIInChI=1S/C17H21NOS2/c1-11-9-12(2)15(13(3)10-11)16(19)17(20-4)21-14-7-5-6-8-18-14/h5-10,16-17,19H,1-4H3/t16-,17+/m1/s1
InChIKeyJYTXCDCCDFMVFP-SJORKVTESA-N
MW319.50 g/mol
LogP4.52
Rot. Bonds5

About (1R,2S)-2-methylsulfanyl-2-pyridin-2-ylsulfanyl-1-(2,4,6-trimethylphenyl)ethanol

(1R,2S)-2-methylsulfanyl-2-pyridin-2-ylsulfanyl-1-(2,4,6-trimethylphenyl)ethanol (PubChem CID 134929663) has the molecular formula C17H21NOS2 and a molecular weight of 319.50 g/mol. Its IUPAC name is (1R,2S)-2-methylsulfanyl-2-pyridin-2-ylsulfanyl-1-(2,4,6-trimethylphenyl)ethanol.

Molecular Properties

Compound Name(1R,2S)-2-methylsulfanyl-2-pyridin-2-ylsulfanyl-1-(2,4,6-trimethylphenyl)ethanol
PubChem CID134929663
Molecular FormulaC17H21NOS2
Molecular Weight319.50 g/mol
Exact Mass319.11
IUPAC Name(1R,2S)-2-methylsulfanyl-2-pyridin-2-ylsulfanyl-1-(2,4,6-trimethylphenyl)ethanol
SMILESCS[C@@H](Sc1ccccn1)[C@H](O)c1c(C)cc(C)cc1C
InChIInChI=1S/C17H21NOS2/c1-11-9-12(2)15(13(3)10-11)16(19)17(20-4)21-14-7-5-6-8-18-14/h5-10,16-17,19H,1-4H3/t16-,17+/m1/s1
InChIKeyJYTXCDCCDFMVFP-SJORKVTESA-N
XLogP4.52
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1S,2S)-2-propan-2-ylsulfanyl-2-pyridin-2-ylsulfanyl-1-(2,4,6-trimethylphenyl)ethanol
CID 134930064
pyridin-2-yl-(2,4,6-trimethylphenyl)methanol
CID 154106044
(2R)-2-pyridin-2-ylsulfanyl-N-(2,4,6-trimethylphenyl)propanamide
CID 674012
1-pyridin-2-ylsulfanyl-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 43842282
(1S,2S)-2-tert-butylsulfanyl-1-naphthalen-2-yl-2-pyridin-2-ylsulfanylethanol
CID 134929230
(1S,2S)-1,2-diphenyl-2-pyridin-2-ylsulfanylethanol
CID 102509250
1-(2-methoxy-4,6-dimethylphenyl)-2-pyridin-2-ylethanol
CID 106680148
2-(3-methylbutan-2-ylsulfanyl)pyridine
CID 20674333
2-pyridin-2-ylsulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
CID 75850905
N-(2,4-dimethylphenyl)-2-pyridin-2-ylsulfanylbutanamide
CID 23743160
ethane;2-(3-methylbutan-2-ylsulfanyl)pyridine
CID 91356772
4-pyridin-2-ylsulfanylpentan-2-one
CID 64727463

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-methylsulfanyl-2-pyridin-2-ylsulfanyl-1-(2,4,6-trimethylphenyl)ethanol?
The IUPAC name of (1R,2S)-2-methylsulfanyl-2-pyridin-2-ylsulfanyl-1-(2,4,6-trimethylphenyl)ethanol (CID 134929663) is (1R,2S)-2-methylsulfanyl-2-pyridin-2-ylsulfanyl-1-(2,4,6-trimethylphenyl)ethanol.
What is the SMILES notation for (1R,2S)-2-methylsulfanyl-2-pyridin-2-ylsulfanyl-1-(2,4,6-trimethylphenyl)ethanol?
The canonical SMILES for (1R,2S)-2-methylsulfanyl-2-pyridin-2-ylsulfanyl-1-(2,4,6-trimethylphenyl)ethanol is CS[C@@H](Sc1ccccn1)[C@H](O)c1c(C)cc(C)cc1C.
What is the InChIKey of (1R,2S)-2-methylsulfanyl-2-pyridin-2-ylsulfanyl-1-(2,4,6-trimethylphenyl)ethanol?
The InChIKey is JYTXCDCCDFMVFP-SJORKVTESA-N. The full InChI is InChI=1S/C17H21NOS2/c1-11-9-12(2)15(13(3)10-11)16(19)17(20-4)21-14-7-5-6-8-18-14/h5-10,16-17,19H,1-4H3/t16-,17+/m1/s1.
What are the key properties of (1R,2S)-2-methylsulfanyl-2-pyridin-2-ylsulfanyl-1-(2,4,6-trimethylphenyl)ethanol?
(1R,2S)-2-methylsulfanyl-2-pyridin-2-ylsulfanyl-1-(2,4,6-trimethylphenyl)ethanol has a molecular weight of 319.50 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-methylsulfanyl-2-pyridin-2-ylsulfanyl-1-(2,4,6-trimethylphenyl)ethanol is sourced from PubChem (CID 134929663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).