(2S,3S)-3-amino-4-(3,5-difluorophenyl)-1-phenylsulfanylbutan-2-ol

C16H17F2NOS — CID 70314040

IUPAC(2S,3S)-3-amino-4-(3,5-difluorophenyl)-1-phenylsulfanylbutan-2-ol
SMILESN[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CSc1ccccc1
InChIInChI=1S/C16H17F2NOS/c17-12-6-11(7-13(18)9-12)8-15(19)16(20)10-21-14-4-2-1-3-5-14/h1-7,9,15-16,20H,8,10,19H2/t15-,16+/m0/s1
InChIKeyJHULZPZLZYPPTQ-JKSUJKDBSA-N
MW309.38 g/mol
LogP2.99
Rot. Bonds6

About (2S,3S)-3-amino-4-(3,5-difluorophenyl)-1-phenylsulfanylbutan-2-ol

(2S,3S)-3-amino-4-(3,5-difluorophenyl)-1-phenylsulfanylbutan-2-ol (PubChem CID 70314040) has the molecular formula C16H17F2NOS and a molecular weight of 309.38 g/mol. Its IUPAC name is (2S,3S)-3-amino-4-(3,5-difluorophenyl)-1-phenylsulfanylbutan-2-ol.

Molecular Properties

Compound Name(2S,3S)-3-amino-4-(3,5-difluorophenyl)-1-phenylsulfanylbutan-2-ol
PubChem CID70314040
Molecular FormulaC16H17F2NOS
Molecular Weight309.38 g/mol
Exact Mass309.10
IUPAC Name(2S,3S)-3-amino-4-(3,5-difluorophenyl)-1-phenylsulfanylbutan-2-ol
SMILESN[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CSc1ccccc1
InChIInChI=1S/C16H17F2NOS/c17-12-6-11(7-13(18)9-12)8-15(19)16(20)10-21-14-4-2-1-3-5-14/h1-7,9,15-16,20H,8,10,19H2/t15-,16+/m0/s1
InChIKeyJHULZPZLZYPPTQ-JKSUJKDBSA-N
XLogP2.99
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-amino-4-(3,5-difluorophenyl)-1-phenylsulfanylbutan-2-ol?
The IUPAC name of (2S,3S)-3-amino-4-(3,5-difluorophenyl)-1-phenylsulfanylbutan-2-ol (CID 70314040) is (2S,3S)-3-amino-4-(3,5-difluorophenyl)-1-phenylsulfanylbutan-2-ol.
What is the SMILES notation for (2S,3S)-3-amino-4-(3,5-difluorophenyl)-1-phenylsulfanylbutan-2-ol?
The canonical SMILES for (2S,3S)-3-amino-4-(3,5-difluorophenyl)-1-phenylsulfanylbutan-2-ol is N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CSc1ccccc1.
What is the InChIKey of (2S,3S)-3-amino-4-(3,5-difluorophenyl)-1-phenylsulfanylbutan-2-ol?
The InChIKey is JHULZPZLZYPPTQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H17F2NOS/c17-12-6-11(7-13(18)9-12)8-15(19)16(20)10-21-14-4-2-1-3-5-14/h1-7,9,15-16,20H,8,10,19H2/t15-,16+/m0/s1.
What are the key properties of (2S,3S)-3-amino-4-(3,5-difluorophenyl)-1-phenylsulfanylbutan-2-ol?
(2S,3S)-3-amino-4-(3,5-difluorophenyl)-1-phenylsulfanylbutan-2-ol has a molecular weight of 309.38 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-amino-4-(3,5-difluorophenyl)-1-phenylsulfanylbutan-2-ol is sourced from PubChem (CID 70314040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).