(1S,2S)-2-tert-butylsulfanyl-1-naphthalen-2-yl-2-pyridin-2-ylsulfanylethanol

C21H23NOS2 — CID 134929230

IUPAC(1S,2S)-2-tert-butylsulfanyl-1-naphthalen-2-yl-2-pyridin-2-ylsulfanylethanol
SMILESCC(C)(C)S[C@@H](Sc1ccccn1)[C@@H](O)c1ccc2ccccc2c1
InChIInChI=1S/C21H23NOS2/c1-21(2,3)25-20(24-18-10-6-7-13-22-18)19(23)17-12-11-15-8-4-5-9-16(15)14-17/h4-14,19-20,23H,1-3H3/t19-,20+/m0/s1
InChIKeyXURUSIKATRWYIU-VQTJNVASSA-N
MW369.56 g/mol
LogP5.92
Rot. Bonds5

About (1S,2S)-2-tert-butylsulfanyl-1-naphthalen-2-yl-2-pyridin-2-ylsulfanylethanol

(1S,2S)-2-tert-butylsulfanyl-1-naphthalen-2-yl-2-pyridin-2-ylsulfanylethanol (PubChem CID 134929230) has the molecular formula C21H23NOS2 and a molecular weight of 369.56 g/mol. Its IUPAC name is (1S,2S)-2-tert-butylsulfanyl-1-naphthalen-2-yl-2-pyridin-2-ylsulfanylethanol.

Molecular Properties

Compound Name(1S,2S)-2-tert-butylsulfanyl-1-naphthalen-2-yl-2-pyridin-2-ylsulfanylethanol
PubChem CID134929230
Molecular FormulaC21H23NOS2
Molecular Weight369.56 g/mol
Exact Mass369.12
IUPAC Name(1S,2S)-2-tert-butylsulfanyl-1-naphthalen-2-yl-2-pyridin-2-ylsulfanylethanol
SMILESCC(C)(C)S[C@@H](Sc1ccccn1)[C@@H](O)c1ccc2ccccc2c1
InChIInChI=1S/C21H23NOS2/c1-21(2,3)25-20(24-18-10-6-7-13-22-18)19(23)17-12-11-15-8-4-5-9-16(15)14-17/h4-14,19-20,23H,1-3H3/t19-,20+/m0/s1
InChIKeyXURUSIKATRWYIU-VQTJNVASSA-N
XLogP5.92
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.56
LogP ≤ 55.92
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)-1-naphthalen-2-yl-2-pyridin-2-ylsulfanyl-2-[2,4,6-tri(propan-2-yl)phenyl]sulfanylethanol
CID 134930065
(1S,2S)-2-tert-butylsulfanyl-1-cyclohexyl-2-pyridin-2-ylsulfanylethanol
CID 134930390
(1R,2S)-2-methylsulfanyl-2-pyridin-2-ylsulfanyl-1-(2,4,6-trimethylphenyl)ethanol
CID 134929663
(1S,2S)-1,2-diphenyl-2-pyridin-2-ylsulfanylethanol
CID 102509250
(1S,2S)-2-propan-2-ylsulfanyl-2-pyridin-2-ylsulfanyl-1-(2,4,6-trimethylphenyl)ethanol
CID 134930064
2-(3-methylbutan-2-ylsulfanyl)pyridine
CID 20674333
(1R,2S)-1-naphthalen-2-yl-2-nitropropan-1-ol
CID 101234159
naphthalen-2-ylmethanediol
CID 22496827
ethane;2-(3-methylbutan-2-ylsulfanyl)pyridine
CID 91356772
(2S,3R)-4,4-dimethyl-1-(methylamino)-2-naphthalen-2-ylpentan-3-ol
CID 20631914
2-methoxy-2-methyl-1-naphthalen-2-ylpropan-1-ol
CID 79196831
2-(1,1-dinaphthalen-2-ylethyl)pyridine
CID 58756195

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-tert-butylsulfanyl-1-naphthalen-2-yl-2-pyridin-2-ylsulfanylethanol?
The IUPAC name of (1S,2S)-2-tert-butylsulfanyl-1-naphthalen-2-yl-2-pyridin-2-ylsulfanylethanol (CID 134929230) is (1S,2S)-2-tert-butylsulfanyl-1-naphthalen-2-yl-2-pyridin-2-ylsulfanylethanol.
What is the SMILES notation for (1S,2S)-2-tert-butylsulfanyl-1-naphthalen-2-yl-2-pyridin-2-ylsulfanylethanol?
The canonical SMILES for (1S,2S)-2-tert-butylsulfanyl-1-naphthalen-2-yl-2-pyridin-2-ylsulfanylethanol is CC(C)(C)S[C@@H](Sc1ccccn1)[C@@H](O)c1ccc2ccccc2c1.
What is the InChIKey of (1S,2S)-2-tert-butylsulfanyl-1-naphthalen-2-yl-2-pyridin-2-ylsulfanylethanol?
The InChIKey is XURUSIKATRWYIU-VQTJNVASSA-N. The full InChI is InChI=1S/C21H23NOS2/c1-21(2,3)25-20(24-18-10-6-7-13-22-18)19(23)17-12-11-15-8-4-5-9-16(15)14-17/h4-14,19-20,23H,1-3H3/t19-,20+/m0/s1.
What are the key properties of (1S,2S)-2-tert-butylsulfanyl-1-naphthalen-2-yl-2-pyridin-2-ylsulfanylethanol?
(1S,2S)-2-tert-butylsulfanyl-1-naphthalen-2-yl-2-pyridin-2-ylsulfanylethanol has a molecular weight of 369.56 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-tert-butylsulfanyl-1-naphthalen-2-yl-2-pyridin-2-ylsulfanylethanol is sourced from PubChem (CID 134929230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).