(1S)-2-[bis(4-fluorophenyl)-methyl-λ4-sulfanyl]-1-[(2S)-pyrrolidin-2-yl]ethanol

C19H23F2NOS — CID 155010648

IUPAC(1S)-2-[bis(4-fluorophenyl)-methyl-λ4-sulfanyl]-1-[(2S)-pyrrolidin-2-yl]ethanol
SMILESCS(C[C@@H](O)[C@@H]1CCCN1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H23F2NOS/c1-24(16-8-4-14(20)5-9-16,17-10-6-15(21)7-11-17)13-19(23)18-3-2-12-22-18/h4-11,18-19,22-23H,2-3,12-13H2,1H3/t18-,19+/m0/s1
InChIKeyFUXRVIFBOPCOGM-RBUKOAKNSA-N
MW351.46 g/mol
LogP3.93
Rot. Bonds5

About (1S)-2-[bis(4-fluorophenyl)-methyl-λ4-sulfanyl]-1-[(2S)-pyrrolidin-2-yl]ethanol

(1S)-2-[bis(4-fluorophenyl)-methyl-λ4-sulfanyl]-1-[(2S)-pyrrolidin-2-yl]ethanol (PubChem CID 155010648) has the molecular formula C19H23F2NOS and a molecular weight of 351.46 g/mol. Its IUPAC name is (1S)-2-[bis(4-fluorophenyl)-methyl-λ4-sulfanyl]-1-[(2S)-pyrrolidin-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-2-[bis(4-fluorophenyl)-methyl-λ4-sulfanyl]-1-[(2S)-pyrrolidin-2-yl]ethanol
PubChem CID155010648
Molecular FormulaC19H23F2NOS
Molecular Weight351.46 g/mol
Exact Mass351.15
IUPAC Name(1S)-2-[bis(4-fluorophenyl)-methyl-λ4-sulfanyl]-1-[(2S)-pyrrolidin-2-yl]ethanol
SMILESCS(C[C@@H](O)[C@@H]1CCCN1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H23F2NOS/c1-24(16-8-4-14(20)5-9-16,17-10-6-15(21)7-11-17)13-19(23)18-3-2-12-22-18/h4-11,18-19,22-23H,2-3,12-13H2,1H3/t18-,19+/m0/s1
InChIKeyFUXRVIFBOPCOGM-RBUKOAKNSA-N
XLogP3.93
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-2-[(4-fluorophenyl)-dimethyl-lambda4-sulfanyl]-1-[(2S)-pyrrolidin-2-yl]ethanol
CID 155010649
2-[(4-Fluorophenyl)sulfanylmethyl]piperidin-4-ol
CID 171543420
1-(2-Fluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol
CID 43166335
1-(4-Fluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol
CID 43166356
1-(3,4-Difluorophenyl)sulfanyl-3-(propylamino)propan-2-ol
CID 43167468
1-(3,4-Difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol
CID 43345188
1-(2,4-Difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol
CID 43345491
1-(2,4-Difluorophenyl)sulfanyl-3-(propylamino)propan-2-ol
CID 43345492
1-(2,5-Difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol
CID 43519065
1-(2,5-Difluorophenyl)sulfanyl-3-(propylamino)propan-2-ol
CID 43519066
2-(2-fluorophenyl)sulfanyl-N-(2-hydroxycyclohexyl)acetamide
CID 55063742
2-(2,4-difluorophenyl)sulfanyl-N-(oxolan-2-ylmethyl)ethanamine
CID 55092239

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[bis(4-fluorophenyl)-methyl-λ4-sulfanyl]-1-[(2S)-pyrrolidin-2-yl]ethanol?
The IUPAC name of (1S)-2-[bis(4-fluorophenyl)-methyl-λ4-sulfanyl]-1-[(2S)-pyrrolidin-2-yl]ethanol (CID 155010648) is (1S)-2-[bis(4-fluorophenyl)-methyl-λ4-sulfanyl]-1-[(2S)-pyrrolidin-2-yl]ethanol.
What is the SMILES notation for (1S)-2-[bis(4-fluorophenyl)-methyl-λ4-sulfanyl]-1-[(2S)-pyrrolidin-2-yl]ethanol?
The canonical SMILES for (1S)-2-[bis(4-fluorophenyl)-methyl-λ4-sulfanyl]-1-[(2S)-pyrrolidin-2-yl]ethanol is CS(C[C@@H](O)[C@@H]1CCCN1)(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of (1S)-2-[bis(4-fluorophenyl)-methyl-λ4-sulfanyl]-1-[(2S)-pyrrolidin-2-yl]ethanol?
The InChIKey is FUXRVIFBOPCOGM-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H23F2NOS/c1-24(16-8-4-14(20)5-9-16,17-10-6-15(21)7-11-17)13-19(23)18-3-2-12-22-18/h4-11,18-19,22-23H,2-3,12-13H2,1H3/t18-,19+/m0/s1.
What are the key properties of (1S)-2-[bis(4-fluorophenyl)-methyl-λ4-sulfanyl]-1-[(2S)-pyrrolidin-2-yl]ethanol?
(1S)-2-[bis(4-fluorophenyl)-methyl-λ4-sulfanyl]-1-[(2S)-pyrrolidin-2-yl]ethanol has a molecular weight of 351.46 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[bis(4-fluorophenyl)-methyl-λ4-sulfanyl]-1-[(2S)-pyrrolidin-2-yl]ethanol is sourced from PubChem (CID 155010648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).