3-[[bis(2-fluorophenyl)methylamino]methyl]thiolan-3-ol

C18H19F2NOS — CID 110011024

IUPAC3-[[bis(2-fluorophenyl)methylamino]methyl]thiolan-3-ol
SMILESOC1(CNC(c2ccccc2F)c2ccccc2F)CCSC1
InChIInChI=1S/C18H19F2NOS/c19-15-7-3-1-5-13(15)17(14-6-2-4-8-16(14)20)21-11-18(22)9-10-23-12-18/h1-8,17,21-22H,9-12H2
InChIKeyPDSMTMHLPDUGJG-UHFFFAOYSA-N
MW335.42 g/mol
LogP3.51
Rot. Bonds5

About 3-[[bis(2-fluorophenyl)methylamino]methyl]thiolan-3-ol

3-[[bis(2-fluorophenyl)methylamino]methyl]thiolan-3-ol (PubChem CID 110011024) has the molecular formula C18H19F2NOS and a molecular weight of 335.42 g/mol. Its IUPAC name is 3-[[bis(2-fluorophenyl)methylamino]methyl]thiolan-3-ol.

Molecular Properties

Compound Name3-[[bis(2-fluorophenyl)methylamino]methyl]thiolan-3-ol
PubChem CID110011024
Molecular FormulaC18H19F2NOS
Molecular Weight335.42 g/mol
Exact Mass335.12
IUPAC Name3-[[bis(2-fluorophenyl)methylamino]methyl]thiolan-3-ol
SMILESOC1(CNC(c2ccccc2F)c2ccccc2F)CCSC1
InChIInChI=1S/C18H19F2NOS/c19-15-7-3-1-5-13(15)17(14-6-2-4-8-16(14)20)21-11-18(22)9-10-23-12-18/h1-8,17,21-22H,9-12H2
InChIKeyPDSMTMHLPDUGJG-UHFFFAOYSA-N
XLogP3.51
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 84590177
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CID 15097672
[3-[(4-Fluorophenyl)methyl]-5,5-dimethyl-2-phenyl-1,3-thiazolidin-4-yl]methanol
CID 22157544
(2R)-3-benzylsulfanyl-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid
CID 57970577
3-[(4-fluorophenyl)methylsulfanyl]-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propan-1-ol
CID 68862455
(2R)-3-[(4-fluorophenyl)methylsulfanyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propan-1-ol
CID 68862460
(2R)-3-benzylsulfanyl-2-[[(2R)-4-cyclopropyl-1,1,1-trifluoro-2-(4-fluorophenyl)but-3-yn-2-yl]amino]propan-1-ol
CID 68957948
(2R)-3-(cyclopropylmethylsulfanyl)-2-[[(1S)-2,2-difluoro-1-(4-fluorophenyl)ethyl]amino]propan-1-ol
CID 140117012
3-(Benzylamino)-4,4,4-trifluoro-1-phenylsulfanylbutan-2-ol
CID 142994922
(2S)-1-[(4-fluorophenyl)methylamino]-3-(4-fluorophenyl)sulfanylpropan-2-ol
CID 1473546
(2R)-1-[(4-fluorophenyl)methylamino]-3-(4-fluorophenyl)sulfanylpropan-2-ol
CID 1473547
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CID 3772754

Frequently Asked Questions

What is the IUPAC name of 3-[[bis(2-fluorophenyl)methylamino]methyl]thiolan-3-ol?
The IUPAC name of 3-[[bis(2-fluorophenyl)methylamino]methyl]thiolan-3-ol (CID 110011024) is 3-[[bis(2-fluorophenyl)methylamino]methyl]thiolan-3-ol.
What is the SMILES notation for 3-[[bis(2-fluorophenyl)methylamino]methyl]thiolan-3-ol?
The canonical SMILES for 3-[[bis(2-fluorophenyl)methylamino]methyl]thiolan-3-ol is OC1(CNC(c2ccccc2F)c2ccccc2F)CCSC1.
What is the InChIKey of 3-[[bis(2-fluorophenyl)methylamino]methyl]thiolan-3-ol?
The InChIKey is PDSMTMHLPDUGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NOS/c19-15-7-3-1-5-13(15)17(14-6-2-4-8-16(14)20)21-11-18(22)9-10-23-12-18/h1-8,17,21-22H,9-12H2.
What are the key properties of 3-[[bis(2-fluorophenyl)methylamino]methyl]thiolan-3-ol?
3-[[bis(2-fluorophenyl)methylamino]methyl]thiolan-3-ol has a molecular weight of 335.42 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[bis(2-fluorophenyl)methylamino]methyl]thiolan-3-ol is sourced from PubChem (CID 110011024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).