S-tert-butyl (3R)-4,4-difluoro-3-hydroxybutanethioate

C8H14F2O2S — CID 10954859

IUPACS-tert-butyl (3R)-4,4-difluoro-3-hydroxybutanethioate
SMILESCC(C)(C)SC(=O)C[C@@H](O)C(F)F
InChIInChI=1S/C8H14F2O2S/c1-8(2,3)13-6(12)4-5(11)7(9)10/h5,7,11H,4H2,1-3H3/t5-/m1/s1
InChIKeyIXRMWQQWDGNUPJ-RXMQYKEDSA-N
MW212.26 g/mol
LogP2.06
Rot. Bonds3

About S-tert-butyl (3R)-4,4-difluoro-3-hydroxybutanethioate

S-tert-butyl (3R)-4,4-difluoro-3-hydroxybutanethioate (PubChem CID 10954859) has the molecular formula C8H14F2O2S and a molecular weight of 212.26 g/mol. Its IUPAC name is S-tert-butyl (3R)-4,4-difluoro-3-hydroxybutanethioate.

Molecular Properties

Compound NameS-tert-butyl (3R)-4,4-difluoro-3-hydroxybutanethioate
PubChem CID10954859
Molecular FormulaC8H14F2O2S
Molecular Weight212.26 g/mol
Exact Mass212.07
IUPAC NameS-tert-butyl (3R)-4,4-difluoro-3-hydroxybutanethioate
SMILESCC(C)(C)SC(=O)C[C@@H](O)C(F)F
InChIInChI=1S/C8H14F2O2S/c1-8(2,3)13-6(12)4-5(11)7(9)10/h5,7,11H,4H2,1-3H3/t5-/m1/s1
InChIKeyIXRMWQQWDGNUPJ-RXMQYKEDSA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-tert-butyl (3R)-4,4-difluoro-3-hydroxybutanethioate?
The IUPAC name of S-tert-butyl (3R)-4,4-difluoro-3-hydroxybutanethioate (CID 10954859) is S-tert-butyl (3R)-4,4-difluoro-3-hydroxybutanethioate.
What is the SMILES notation for S-tert-butyl (3R)-4,4-difluoro-3-hydroxybutanethioate?
The canonical SMILES for S-tert-butyl (3R)-4,4-difluoro-3-hydroxybutanethioate is CC(C)(C)SC(=O)C[C@@H](O)C(F)F.
What is the InChIKey of S-tert-butyl (3R)-4,4-difluoro-3-hydroxybutanethioate?
The InChIKey is IXRMWQQWDGNUPJ-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H14F2O2S/c1-8(2,3)13-6(12)4-5(11)7(9)10/h5,7,11H,4H2,1-3H3/t5-/m1/s1.
What are the key properties of S-tert-butyl (3R)-4,4-difluoro-3-hydroxybutanethioate?
S-tert-butyl (3R)-4,4-difluoro-3-hydroxybutanethioate has a molecular weight of 212.26 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-tert-butyl (3R)-4,4-difluoro-3-hydroxybutanethioate is sourced from PubChem (CID 10954859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).