1-bromo-3-(3,4-difluorophenyl)sulfanylpropan-2-ol

C9H9BrF2OS — CID 112560941

IUPAC1-bromo-3-(3,4-difluorophenyl)sulfanylpropan-2-ol
SMILESOC(CBr)CSc1ccc(F)c(F)c1
InChIInChI=1S/C9H9BrF2OS/c10-4-6(13)5-14-7-1-2-8(11)9(12)3-7/h1-3,6,13H,4-5H2
InChIKeyOAYSKXPEPXFUOT-UHFFFAOYSA-N
MW283.14 g/mol
LogP2.81
Rot. Bonds4

About 1-bromo-3-(3,4-difluorophenyl)sulfanylpropan-2-ol

1-bromo-3-(3,4-difluorophenyl)sulfanylpropan-2-ol (PubChem CID 112560941) has the molecular formula C9H9BrF2OS and a molecular weight of 283.14 g/mol. Its IUPAC name is 1-bromo-3-(3,4-difluorophenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-bromo-3-(3,4-difluorophenyl)sulfanylpropan-2-ol
PubChem CID112560941
Molecular FormulaC9H9BrF2OS
Molecular Weight283.14 g/mol
Exact Mass281.95
IUPAC Name1-bromo-3-(3,4-difluorophenyl)sulfanylpropan-2-ol
SMILESOC(CBr)CSc1ccc(F)c(F)c1
InChIInChI=1S/C9H9BrF2OS/c10-4-6(13)5-14-7-1-2-8(11)9(12)3-7/h1-3,6,13H,4-5H2
InChIKeyOAYSKXPEPXFUOT-UHFFFAOYSA-N
XLogP2.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.14
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-(2-fluorophenyl)sulfanylpropan-2-ol
CID 112560931
2-(3,4-difluorophenyl)sulfanylethanol
CID 43392369
1-(3,4-difluorophenyl)sulfanyl-N-ethylpropan-2-amine
CID 64613894
2-(3,4-difluorophenyl)sulfanyl-1-(3-methoxyphenyl)ethanol
CID 112725157
1-(4-chlorophenyl)sulfanylbutan-2-ol
CID 22247728
1-(3-bromo-4-fluorophenyl)-3-(4-chlorophenyl)sulfanylpropan-2-ol
CID 66145512
1-(3,4-difluorophenyl)sulfanyl-N-methylpentan-2-amine
CID 64614516
1-(4-bromophenyl)sulfanyl-3-(3-chloro-4-fluorophenyl)propan-2-ol
CID 103039620
(3,4-difluorophenyl) thiohypoiodite
CID 130223828
1-(3-bromophenyl)sulfanyl-3-(5-chloro-2-fluorophenyl)propan-2-ol
CID 103048267
1,3-bis(naphthalen-2-ylsulfanyl)propan-2-ol
CID 70684265
1-(3-bromophenyl)sulfanyl-3-(4-chloro-2-fluorophenyl)propan-2-ol
CID 114854776

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3,4-difluorophenyl)sulfanylpropan-2-ol?
The IUPAC name of 1-bromo-3-(3,4-difluorophenyl)sulfanylpropan-2-ol (CID 112560941) is 1-bromo-3-(3,4-difluorophenyl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-bromo-3-(3,4-difluorophenyl)sulfanylpropan-2-ol?
The canonical SMILES for 1-bromo-3-(3,4-difluorophenyl)sulfanylpropan-2-ol is OC(CBr)CSc1ccc(F)c(F)c1.
What is the InChIKey of 1-bromo-3-(3,4-difluorophenyl)sulfanylpropan-2-ol?
The InChIKey is OAYSKXPEPXFUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF2OS/c10-4-6(13)5-14-7-1-2-8(11)9(12)3-7/h1-3,6,13H,4-5H2.
What are the key properties of 1-bromo-3-(3,4-difluorophenyl)sulfanylpropan-2-ol?
1-bromo-3-(3,4-difluorophenyl)sulfanylpropan-2-ol has a molecular weight of 283.14 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3,4-difluorophenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 112560941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).