(1S)-1-[(2S)-5,5-dimethylpyrrolidin-2-yl]-2-[methyl(diphenyl)-λ4-sulfanyl]ethanol

C21H29NOS — CID 155010711

IUPAC(1S)-1-[(2S)-5,5-dimethylpyrrolidin-2-yl]-2-[methyl(diphenyl)-λ4-sulfanyl]ethanol
SMILESCC1(C)CC[C@@H]([C@H](O)CS(C)(c2ccccc2)c2ccccc2)N1
InChIInChI=1S/C21H29NOS/c1-21(2)15-14-19(22-21)20(23)16-24(3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19-20,22-23H,14-16H2,1-3H3/t19-,20+/m0/s1
InChIKeyYOFUZVIGMHVOPG-VQTJNVASSA-N
MW343.54 g/mol
LogP4.43
Rot. Bonds5

About (1S)-1-[(2S)-5,5-dimethylpyrrolidin-2-yl]-2-[methyl(diphenyl)-λ4-sulfanyl]ethanol

(1S)-1-[(2S)-5,5-dimethylpyrrolidin-2-yl]-2-[methyl(diphenyl)-λ4-sulfanyl]ethanol (PubChem CID 155010711) has the molecular formula C21H29NOS and a molecular weight of 343.54 g/mol. Its IUPAC name is (1S)-1-[(2S)-5,5-dimethylpyrrolidin-2-yl]-2-[methyl(diphenyl)-λ4-sulfanyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[(2S)-5,5-dimethylpyrrolidin-2-yl]-2-[methyl(diphenyl)-λ4-sulfanyl]ethanol
PubChem CID155010711
Molecular FormulaC21H29NOS
Molecular Weight343.54 g/mol
Exact Mass343.20
IUPAC Name(1S)-1-[(2S)-5,5-dimethylpyrrolidin-2-yl]-2-[methyl(diphenyl)-λ4-sulfanyl]ethanol
SMILESCC1(C)CC[C@@H]([C@H](O)CS(C)(c2ccccc2)c2ccccc2)N1
InChIInChI=1S/C21H29NOS/c1-21(2)15-14-19(22-21)20(23)16-24(3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19-20,22-23H,14-16H2,1-3H3/t19-,20+/m0/s1
InChIKeyYOFUZVIGMHVOPG-VQTJNVASSA-N
XLogP4.43
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.54
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2S)-5,5-dimethylpyrrolidin-2-yl]-2-[methyl(diphenyl)-λ4-sulfanyl]ethanol?
The IUPAC name of (1S)-1-[(2S)-5,5-dimethylpyrrolidin-2-yl]-2-[methyl(diphenyl)-λ4-sulfanyl]ethanol (CID 155010711) is (1S)-1-[(2S)-5,5-dimethylpyrrolidin-2-yl]-2-[methyl(diphenyl)-λ4-sulfanyl]ethanol.
What is the SMILES notation for (1S)-1-[(2S)-5,5-dimethylpyrrolidin-2-yl]-2-[methyl(diphenyl)-λ4-sulfanyl]ethanol?
The canonical SMILES for (1S)-1-[(2S)-5,5-dimethylpyrrolidin-2-yl]-2-[methyl(diphenyl)-λ4-sulfanyl]ethanol is CC1(C)CC[C@@H]([C@H](O)CS(C)(c2ccccc2)c2ccccc2)N1.
What is the InChIKey of (1S)-1-[(2S)-5,5-dimethylpyrrolidin-2-yl]-2-[methyl(diphenyl)-λ4-sulfanyl]ethanol?
The InChIKey is YOFUZVIGMHVOPG-VQTJNVASSA-N. The full InChI is InChI=1S/C21H29NOS/c1-21(2)15-14-19(22-21)20(23)16-24(3,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19-20,22-23H,14-16H2,1-3H3/t19-,20+/m0/s1.
What are the key properties of (1S)-1-[(2S)-5,5-dimethylpyrrolidin-2-yl]-2-[methyl(diphenyl)-λ4-sulfanyl]ethanol?
(1S)-1-[(2S)-5,5-dimethylpyrrolidin-2-yl]-2-[methyl(diphenyl)-λ4-sulfanyl]ethanol has a molecular weight of 343.54 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2S)-5,5-dimethylpyrrolidin-2-yl]-2-[methyl(diphenyl)-λ4-sulfanyl]ethanol is sourced from PubChem (CID 155010711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).