tert-butyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanylacetate

C13H17FO3S — CID 116687870

IUPACtert-butyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1ccc(CO)cc1F
InChIInChI=1S/C13H17FO3S/c1-13(2,3)17-12(16)8-18-11-5-4-9(7-15)6-10(11)14/h4-6,15H,7-8H2,1-3H3
InChIKeyVWCCOGJTIUPJAT-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.75
Rot. Bonds4

About tert-butyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanylacetate

tert-butyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanylacetate (PubChem CID 116687870) has the molecular formula C13H17FO3S and a molecular weight of 272.34 g/mol. Its IUPAC name is tert-butyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanylacetate
PubChem CID116687870
Molecular FormulaC13H17FO3S
Molecular Weight272.34 g/mol
Exact Mass272.09
IUPAC Nametert-butyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1ccc(CO)cc1F
InChIInChI=1S/C13H17FO3S/c1-13(2,3)17-12(16)8-18-11-5-4-9(7-15)6-10(11)14/h4-6,15H,7-8H2,1-3H3
InChIKeyVWCCOGJTIUPJAT-UHFFFAOYSA-N
XLogP2.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanylacetate (CID 116687870) is tert-butyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanylacetate is CC(C)(C)OC(=O)CSc1ccc(CO)cc1F.
What is the InChIKey of tert-butyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanylacetate?
The InChIKey is VWCCOGJTIUPJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3S/c1-13(2,3)17-12(16)8-18-11-5-4-9(7-15)6-10(11)14/h4-6,15H,7-8H2,1-3H3.
What are the key properties of tert-butyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanylacetate?
tert-butyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanylacetate has a molecular weight of 272.34 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-fluoro-4-(hydroxymethyl)phenyl]sulfanylacetate is sourced from PubChem (CID 116687870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).