3-[bromo(difluoro)methyl]thiolan-3-ol

C5H7BrF2OS — CID 107140244

IUPAC3-[bromo(difluoro)methyl]thiolan-3-ol
SMILESOC1(C(F)(F)Br)CCSC1
InChIInChI=1S/C5H7BrF2OS/c6-5(7,8)4(9)1-2-10-3-4/h9H,1-3H2
InChIKeySFRXQTMUINFYRV-UHFFFAOYSA-N
MW233.08 g/mol
LogP1.84
Rot. Bonds1

About 3-[bromo(difluoro)methyl]thiolan-3-ol

3-[bromo(difluoro)methyl]thiolan-3-ol (PubChem CID 107140244) has the molecular formula C5H7BrF2OS and a molecular weight of 233.08 g/mol. Its IUPAC name is 3-[bromo(difluoro)methyl]thiolan-3-ol.

Molecular Properties

Compound Name3-[bromo(difluoro)methyl]thiolan-3-ol
PubChem CID107140244
Molecular FormulaC5H7BrF2OS
Molecular Weight233.08 g/mol
Exact Mass231.94
IUPAC Name3-[bromo(difluoro)methyl]thiolan-3-ol
SMILESOC1(C(F)(F)Br)CCSC1
InChIInChI=1S/C5H7BrF2OS/c6-5(7,8)4(9)1-2-10-3-4/h9H,1-3H2
InChIKeySFRXQTMUINFYRV-UHFFFAOYSA-N
XLogP1.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.08
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[bromo(difluoro)methyl]thiolan-3-ol?
The IUPAC name of 3-[bromo(difluoro)methyl]thiolan-3-ol (CID 107140244) is 3-[bromo(difluoro)methyl]thiolan-3-ol.
What is the SMILES notation for 3-[bromo(difluoro)methyl]thiolan-3-ol?
The canonical SMILES for 3-[bromo(difluoro)methyl]thiolan-3-ol is OC1(C(F)(F)Br)CCSC1.
What is the InChIKey of 3-[bromo(difluoro)methyl]thiolan-3-ol?
The InChIKey is SFRXQTMUINFYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrF2OS/c6-5(7,8)4(9)1-2-10-3-4/h9H,1-3H2.
What are the key properties of 3-[bromo(difluoro)methyl]thiolan-3-ol?
3-[bromo(difluoro)methyl]thiolan-3-ol has a molecular weight of 233.08 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo(difluoro)methyl]thiolan-3-ol is sourced from PubChem (CID 107140244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).