[5-bromo-2-(3,4-difluorophenyl)sulfanylphenyl]methanol

C13H9BrF2OS — CID 114062105

IUPAC[5-bromo-2-(3,4-difluorophenyl)sulfanylphenyl]methanol
SMILESOCc1cc(Br)ccc1Sc1ccc(F)c(F)c1
InChIInChI=1S/C13H9BrF2OS/c14-9-1-4-13(8(5-9)7-17)18-10-2-3-11(15)12(16)6-10/h1-6,17H,7H2
InChIKeyMPCUCOVDKLTAPP-UHFFFAOYSA-N
MW331.18 g/mol
LogP4.37
Rot. Bonds3

About [5-bromo-2-(3,4-difluorophenyl)sulfanylphenyl]methanol

[5-bromo-2-(3,4-difluorophenyl)sulfanylphenyl]methanol (PubChem CID 114062105) has the molecular formula C13H9BrF2OS and a molecular weight of 331.18 g/mol. Its IUPAC name is [5-bromo-2-(3,4-difluorophenyl)sulfanylphenyl]methanol.

Molecular Properties

Compound Name[5-bromo-2-(3,4-difluorophenyl)sulfanylphenyl]methanol
PubChem CID114062105
Molecular FormulaC13H9BrF2OS
Molecular Weight331.18 g/mol
Exact Mass329.95
IUPAC Name[5-bromo-2-(3,4-difluorophenyl)sulfanylphenyl]methanol
SMILESOCc1cc(Br)ccc1Sc1ccc(F)c(F)c1
InChIInChI=1S/C13H9BrF2OS/c14-9-1-4-13(8(5-9)7-17)18-10-2-3-11(15)12(16)6-10/h1-6,17H,7H2
InChIKeyMPCUCOVDKLTAPP-UHFFFAOYSA-N
XLogP4.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.18
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(3,4-difluorophenyl)sulfanylphenyl]methanol
CID 63812967
[5-bromo-2-(3-chlorophenyl)sulfanylphenyl]methanol
CID 114062107
4-bromo-2-(3,4-difluorophenyl)sulfanylbenzaldehyde
CID 55239331
1-[5-bromo-2-(3,4-difluorophenyl)sulfanylphenyl]-N-ethylethanamine
CID 82954533
[5-chloro-2-(3-chlorophenyl)sulfanylphenyl]methanol
CID 114865566
[3-bromo-4-(3,4-difluorophenyl)sulfanylphenyl]methanamine
CID 82809947
[2-chloro-6-(3,4-difluorophenyl)sulfanylphenyl]methanol
CID 63814768
[5-bromo-2-[(3,4-difluorophenyl)methoxy]phenyl]methanol
CID 78993100
[4-bromo-2-(2-fluorophenyl)sulfanylphenyl]methanol
CID 55237943
[5-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)phenyl]methanol
CID 114865485
N-[[5-chloro-2-(3,4-difluorophenyl)sulfanylphenyl]methyl]propan-2-amine
CID 114864276
[5-bromo-2-(3,4-dichlorophenyl)sulfanylphenyl]methanamine
CID 114893865

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(3,4-difluorophenyl)sulfanylphenyl]methanol?
The IUPAC name of [5-bromo-2-(3,4-difluorophenyl)sulfanylphenyl]methanol (CID 114062105) is [5-bromo-2-(3,4-difluorophenyl)sulfanylphenyl]methanol.
What is the SMILES notation for [5-bromo-2-(3,4-difluorophenyl)sulfanylphenyl]methanol?
The canonical SMILES for [5-bromo-2-(3,4-difluorophenyl)sulfanylphenyl]methanol is OCc1cc(Br)ccc1Sc1ccc(F)c(F)c1.
What is the InChIKey of [5-bromo-2-(3,4-difluorophenyl)sulfanylphenyl]methanol?
The InChIKey is MPCUCOVDKLTAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2OS/c14-9-1-4-13(8(5-9)7-17)18-10-2-3-11(15)12(16)6-10/h1-6,17H,7H2.
What are the key properties of [5-bromo-2-(3,4-difluorophenyl)sulfanylphenyl]methanol?
[5-bromo-2-(3,4-difluorophenyl)sulfanylphenyl]methanol has a molecular weight of 331.18 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(3,4-difluorophenyl)sulfanylphenyl]methanol is sourced from PubChem (CID 114062105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).