S-phenyl (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanethioate

C15H19FO4S — CID 59765839

IUPACS-phenyl (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanethioate
SMILESCC1(C)OC[C@H]([C@@H](O)C(C)(F)C(=O)Sc2ccccc2)O1
InChIInChI=1S/C15H19FO4S/c1-14(2)19-9-11(20-14)12(17)15(3,16)13(18)21-10-7-5-4-6-8-10/h4-8,11-12,17H,9H2,1-3H3/t11-,12-,15?/m1/s1
InChIKeyMDIDUOCAOGVGHD-IQQIRFCMSA-N
MW314.38 g/mol
LogP2.55
Rot. Bonds4

About S-phenyl (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanethioate

S-phenyl (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanethioate (PubChem CID 59765839) has the molecular formula C15H19FO4S and a molecular weight of 314.38 g/mol. Its IUPAC name is S-phenyl (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanethioate.

Molecular Properties

Compound NameS-phenyl (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanethioate
PubChem CID59765839
Molecular FormulaC15H19FO4S
Molecular Weight314.38 g/mol
Exact Mass314.10
IUPAC NameS-phenyl (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanethioate
SMILESCC1(C)OC[C@H]([C@@H](O)C(C)(F)C(=O)Sc2ccccc2)O1
InChIInChI=1S/C15H19FO4S/c1-14(2)19-9-11(20-14)12(17)15(3,16)13(18)21-10-7-5-4-6-8-10/h4-8,11-12,17H,9H2,1-3H3/t11-,12-,15?/m1/s1
InChIKeyMDIDUOCAOGVGHD-IQQIRFCMSA-N
XLogP2.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-phenyl (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanethioate?
The IUPAC name of S-phenyl (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanethioate (CID 59765839) is S-phenyl (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanethioate.
What is the SMILES notation for S-phenyl (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanethioate?
The canonical SMILES for S-phenyl (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanethioate is CC1(C)OC[C@H]([C@@H](O)C(C)(F)C(=O)Sc2ccccc2)O1.
What is the InChIKey of S-phenyl (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanethioate?
The InChIKey is MDIDUOCAOGVGHD-IQQIRFCMSA-N. The full InChI is InChI=1S/C15H19FO4S/c1-14(2)19-9-11(20-14)12(17)15(3,16)13(18)21-10-7-5-4-6-8-10/h4-8,11-12,17H,9H2,1-3H3/t11-,12-,15?/m1/s1.
What are the key properties of S-phenyl (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanethioate?
S-phenyl (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanethioate has a molecular weight of 314.38 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanethioate is sourced from PubChem (CID 59765839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).