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

C14H22FNOS — CID 155010649

IUPAC(1S)-2-[(4-fluorophenyl)-dimethyl-λ4-sulfanyl]-1-[(2S)-pyrrolidin-2-yl]ethanol
SMILESCS(C)(C[C@@H](O)[C@@H]1CCCN1)c1ccc(F)cc1
InChIInChI=1S/C14H22FNOS/c1-18(2,12-7-5-11(15)6-8-12)10-14(17)13-4-3-9-16-13/h5-8,13-14,16-17H,3-4,9-10H2,1-2H3/t13-,14+/m0/s1
InChIKeyNRDCRBIHGQRMKW-UONOGXRCSA-N
MW271.40 g/mol
LogP2.36
Rot. Bonds4

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

(1S)-2-[(4-fluorophenyl)-dimethyl-λ4-sulfanyl]-1-[(2S)-pyrrolidin-2-yl]ethanol (PubChem CID 155010649) has the molecular formula C14H22FNOS and a molecular weight of 271.40 g/mol. Its IUPAC name is (1S)-2-[(4-fluorophenyl)-dimethyl-λ4-sulfanyl]-1-[(2S)-pyrrolidin-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-2-[(4-fluorophenyl)-dimethyl-λ4-sulfanyl]-1-[(2S)-pyrrolidin-2-yl]ethanol
PubChem CID155010649
Molecular FormulaC14H22FNOS
Molecular Weight271.40 g/mol
Exact Mass271.14
IUPAC Name(1S)-2-[(4-fluorophenyl)-dimethyl-λ4-sulfanyl]-1-[(2S)-pyrrolidin-2-yl]ethanol
SMILESCS(C)(C[C@@H](O)[C@@H]1CCCN1)c1ccc(F)cc1
InChIInChI=1S/C14H22FNOS/c1-18(2,12-7-5-11(15)6-8-12)10-14(17)13-4-3-9-16-13/h5-8,13-14,16-17H,3-4,9-10H2,1-2H3/t13-,14+/m0/s1
InChIKeyNRDCRBIHGQRMKW-UONOGXRCSA-N
XLogP2.36
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Ethanol, 2-((1-methyl-2-(phenylthio)ethyl)amino)-
CID 22171
(2R,3S,5R)-2-(hydroxymethyl)-5-(phenylsulfanylmethyl)pyrrolidine-3,4-diol
CID 44291161
2-(Benzenesulfinylmethyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 44317534
2-(Hydroxymethyl)-5-(phenylsulfanylmethyl)pyrrolidine-3,4-diol
CID 44317587
(2R,3R,4R,5R)-2-(benzenesulfinylmethyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
CID 460085
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(phenylsulfanylmethyl)pyrrolidine-3,4-diol
CID 463906
(3R,4S)-4-[(4-fluorophenyl)sulfanylmethyl]pyrrolidin-3-ol
CID 11817903
(1S)-2-[bis(4-fluorophenyl)-methyl-lambda4-sulfanyl]-1-[(2S)-pyrrolidin-2-yl]ethanol
CID 155010648
2-[(4-Fluorophenyl)sulfanylmethyl]piperidin-4-ol
CID 171543420
(2S,3S,4R,5R)-2-ethenyl-5-(phenylsulfanylmethyl)pyrrolidine-3,4-diol
CID 134851661
1-(Cyclopropylamino)-3-(2-fluorophenyl)sulfanylpropan-2-ol
CID 43166334
1-(2-Fluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol
CID 43166335

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(4-fluorophenyl)-dimethyl-λ4-sulfanyl]-1-[(2S)-pyrrolidin-2-yl]ethanol?
The IUPAC name of (1S)-2-[(4-fluorophenyl)-dimethyl-λ4-sulfanyl]-1-[(2S)-pyrrolidin-2-yl]ethanol (CID 155010649) is (1S)-2-[(4-fluorophenyl)-dimethyl-λ4-sulfanyl]-1-[(2S)-pyrrolidin-2-yl]ethanol.
What is the SMILES notation for (1S)-2-[(4-fluorophenyl)-dimethyl-λ4-sulfanyl]-1-[(2S)-pyrrolidin-2-yl]ethanol?
The canonical SMILES for (1S)-2-[(4-fluorophenyl)-dimethyl-λ4-sulfanyl]-1-[(2S)-pyrrolidin-2-yl]ethanol is CS(C)(C[C@@H](O)[C@@H]1CCCN1)c1ccc(F)cc1.
What is the InChIKey of (1S)-2-[(4-fluorophenyl)-dimethyl-λ4-sulfanyl]-1-[(2S)-pyrrolidin-2-yl]ethanol?
The InChIKey is NRDCRBIHGQRMKW-UONOGXRCSA-N. The full InChI is InChI=1S/C14H22FNOS/c1-18(2,12-7-5-11(15)6-8-12)10-14(17)13-4-3-9-16-13/h5-8,13-14,16-17H,3-4,9-10H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of (1S)-2-[(4-fluorophenyl)-dimethyl-λ4-sulfanyl]-1-[(2S)-pyrrolidin-2-yl]ethanol?
(1S)-2-[(4-fluorophenyl)-dimethyl-λ4-sulfanyl]-1-[(2S)-pyrrolidin-2-yl]ethanol has a molecular weight of 271.40 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(4-fluorophenyl)-dimethyl-λ4-sulfanyl]-1-[(2S)-pyrrolidin-2-yl]ethanol is sourced from PubChem (CID 155010649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).