1-(4-bromophenyl)sulfanyl-5,5,5-trifluoropentan-2-ol

C11H12BrF3OS — CID 66054491

IUPAC1-(4-bromophenyl)sulfanyl-5,5,5-trifluoropentan-2-ol
SMILESOC(CCC(F)(F)F)CSc1ccc(Br)cc1
InChIInChI=1S/C11H12BrF3OS/c12-8-1-3-10(4-2-8)17-7-9(16)5-6-11(13,14)15/h1-4,9,16H,5-7H2
InChIKeyQGHOQDLDZBCKTD-UHFFFAOYSA-N
MW329.18 g/mol
LogP4.24
Rot. Bonds5

About 1-(4-bromophenyl)sulfanyl-5,5,5-trifluoropentan-2-ol

1-(4-bromophenyl)sulfanyl-5,5,5-trifluoropentan-2-ol (PubChem CID 66054491) has the molecular formula C11H12BrF3OS and a molecular weight of 329.18 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfanyl-5,5,5-trifluoropentan-2-ol.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfanyl-5,5,5-trifluoropentan-2-ol
PubChem CID66054491
Molecular FormulaC11H12BrF3OS
Molecular Weight329.18 g/mol
Exact Mass327.97
IUPAC Name1-(4-bromophenyl)sulfanyl-5,5,5-trifluoropentan-2-ol
SMILESOC(CCC(F)(F)F)CSc1ccc(Br)cc1
InChIInChI=1S/C11H12BrF3OS/c12-8-1-3-10(4-2-8)17-7-9(16)5-6-11(13,14)15/h1-4,9,16H,5-7H2
InChIKeyQGHOQDLDZBCKTD-UHFFFAOYSA-N
XLogP4.24
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfanyl-5,5,5-trifluoropentan-2-ol?
The IUPAC name of 1-(4-bromophenyl)sulfanyl-5,5,5-trifluoropentan-2-ol (CID 66054491) is 1-(4-bromophenyl)sulfanyl-5,5,5-trifluoropentan-2-ol.
What is the SMILES notation for 1-(4-bromophenyl)sulfanyl-5,5,5-trifluoropentan-2-ol?
The canonical SMILES for 1-(4-bromophenyl)sulfanyl-5,5,5-trifluoropentan-2-ol is OC(CCC(F)(F)F)CSc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)sulfanyl-5,5,5-trifluoropentan-2-ol?
The InChIKey is QGHOQDLDZBCKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3OS/c12-8-1-3-10(4-2-8)17-7-9(16)5-6-11(13,14)15/h1-4,9,16H,5-7H2.
What are the key properties of 1-(4-bromophenyl)sulfanyl-5,5,5-trifluoropentan-2-ol?
1-(4-bromophenyl)sulfanyl-5,5,5-trifluoropentan-2-ol has a molecular weight of 329.18 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfanyl-5,5,5-trifluoropentan-2-ol is sourced from PubChem (CID 66054491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).