3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-ol

C9H8BrF3OS — CID 45158759

IUPAC3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-ol
SMILESOC(CSc1ccccc1Br)C(F)(F)F
InChIInChI=1S/C9H8BrF3OS/c10-6-3-1-2-4-7(6)15-5-8(14)9(11,12)13/h1-4,8,14H,5H2
InChIKeyBGJIUSWTGXFIOJ-UHFFFAOYSA-N
MW301.13 g/mol
LogP3.46
Rot. Bonds3

About 3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-ol

3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-ol (PubChem CID 45158759) has the molecular formula C9H8BrF3OS and a molecular weight of 301.13 g/mol. Its IUPAC name is 3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-ol
PubChem CID45158759
Molecular FormulaC9H8BrF3OS
Molecular Weight301.13 g/mol
Exact Mass299.94
IUPAC Name3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-ol
SMILESOC(CSc1ccccc1Br)C(F)(F)F
InChIInChI=1S/C9H8BrF3OS/c10-6-3-1-2-4-7(6)15-5-8(14)9(11,12)13/h1-4,8,14H,5H2
InChIKeyBGJIUSWTGXFIOJ-UHFFFAOYSA-N
XLogP3.46
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-ol (CID 45158759) is 3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-ol is OC(CSc1ccccc1Br)C(F)(F)F.
What is the InChIKey of 3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-ol?
The InChIKey is BGJIUSWTGXFIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3OS/c10-6-3-1-2-4-7(6)15-5-8(14)9(11,12)13/h1-4,8,14H,5H2.
What are the key properties of 3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-ol?
3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-ol has a molecular weight of 301.13 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)sulfanyl-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 45158759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).