3-[(3-bromo-5-fluorophenyl)methyl]thietan-3-ol

C10H10BrFOS — CID 131076372

IUPAC3-[(3-bromo-5-fluorophenyl)methyl]thietan-3-ol
SMILESOC1(Cc2cc(F)cc(Br)c2)CSC1
InChIInChI=1S/C10H10BrFOS/c11-8-1-7(2-9(12)3-8)4-10(13)5-14-6-10/h1-3,13H,4-6H2
InChIKeyBKMWJLYJRHPENL-UHFFFAOYSA-N
MW277.16 g/mol
LogP2.61
Rot. Bonds2

About 3-[(3-bromo-5-fluorophenyl)methyl]thietan-3-ol

3-[(3-bromo-5-fluorophenyl)methyl]thietan-3-ol (PubChem CID 131076372) has the molecular formula C10H10BrFOS and a molecular weight of 277.16 g/mol. Its IUPAC name is 3-[(3-bromo-5-fluorophenyl)methyl]thietan-3-ol.

Molecular Properties

Compound Name3-[(3-bromo-5-fluorophenyl)methyl]thietan-3-ol
PubChem CID131076372
Molecular FormulaC10H10BrFOS
Molecular Weight277.16 g/mol
Exact Mass275.96
IUPAC Name3-[(3-bromo-5-fluorophenyl)methyl]thietan-3-ol
SMILESOC1(Cc2cc(F)cc(Br)c2)CSC1
InChIInChI=1S/C10H10BrFOS/c11-8-1-7(2-9(12)3-8)4-10(13)5-14-6-10/h1-3,13H,4-6H2
InChIKeyBKMWJLYJRHPENL-UHFFFAOYSA-N
XLogP2.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.16
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-fluorophenyl)methyl]thietan-3-ol?
The IUPAC name of 3-[(3-bromo-5-fluorophenyl)methyl]thietan-3-ol (CID 131076372) is 3-[(3-bromo-5-fluorophenyl)methyl]thietan-3-ol.
What is the SMILES notation for 3-[(3-bromo-5-fluorophenyl)methyl]thietan-3-ol?
The canonical SMILES for 3-[(3-bromo-5-fluorophenyl)methyl]thietan-3-ol is OC1(Cc2cc(F)cc(Br)c2)CSC1.
What is the InChIKey of 3-[(3-bromo-5-fluorophenyl)methyl]thietan-3-ol?
The InChIKey is BKMWJLYJRHPENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFOS/c11-8-1-7(2-9(12)3-8)4-10(13)5-14-6-10/h1-3,13H,4-6H2.
What are the key properties of 3-[(3-bromo-5-fluorophenyl)methyl]thietan-3-ol?
3-[(3-bromo-5-fluorophenyl)methyl]thietan-3-ol has a molecular weight of 277.16 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-fluorophenyl)methyl]thietan-3-ol is sourced from PubChem (CID 131076372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).