[5-bromo-2-(difluoromethylsulfanyl)phenyl]methanol;(5-bromo-2-sulfanylphenyl)methanol

C15H14Br2F2O2S2 — CID 161087786

IUPAC[5-bromo-2-(difluoromethylsulfanyl)phenyl]methanol;(5-bromo-2-sulfanylphenyl)methanol
SMILESOCc1cc(Br)ccc1S.OCc1cc(Br)ccc1SC(F)F
InChIInChI=1S/C8H7BrF2OS.C7H7BrOS/c9-6-1-2-7(13-8(10)11)5(3-6)4-12;8-6-1-2-7(10)5(3-6)4-9/h1-3,8,12H,4H2;1-3,9-10H,4H2
InChIKeyUGTIQLNVVAHISX-UHFFFAOYSA-N
MW488.21 g/mol
LogP5.49
Rot. Bonds4

About [5-bromo-2-(difluoromethylsulfanyl)phenyl]methanol;(5-bromo-2-sulfanylphenyl)methanol

[5-bromo-2-(difluoromethylsulfanyl)phenyl]methanol;(5-bromo-2-sulfanylphenyl)methanol (PubChem CID 161087786) has the molecular formula C15H14Br2F2O2S2 and a molecular weight of 488.21 g/mol. Its IUPAC name is [5-bromo-2-(difluoromethylsulfanyl)phenyl]methanol;(5-bromo-2-sulfanylphenyl)methanol.

Molecular Properties

Compound Name[5-bromo-2-(difluoromethylsulfanyl)phenyl]methanol;(5-bromo-2-sulfanylphenyl)methanol
PubChem CID161087786
Molecular FormulaC15H14Br2F2O2S2
Molecular Weight488.21 g/mol
Exact Mass485.88
IUPAC Name[5-bromo-2-(difluoromethylsulfanyl)phenyl]methanol;(5-bromo-2-sulfanylphenyl)methanol
SMILESOCc1cc(Br)ccc1S.OCc1cc(Br)ccc1SC(F)F
InChIInChI=1S/C8H7BrF2OS.C7H7BrOS/c9-6-1-2-7(13-8(10)11)5(3-6)4-12;8-6-1-2-7(10)5(3-6)4-9/h1-3,8,12H,4H2;1-3,9-10H,4H2
InChIKeyUGTIQLNVVAHISX-UHFFFAOYSA-N
XLogP5.49
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.21
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[5-bromo-2-(3,4-difluorophenyl)sulfanylphenyl]methanol
CID 114062105
[5-bromo-2-(3-chlorophenyl)sulfanylphenyl]methanol
CID 114062107
(5-amino-2-sulfanylphenyl)methanol
CID 123614701
3-(5-bromo-2-sulfanylphenyl)propanoic acid
CID 130792995
4-bromo-2-(3-bromopropyl)benzenethiol
CID 131117430
CID 90145751
CID 90145751
3-[4-bromo-2-(hydroxymethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63899244
2-[2-(difluoromethylsulfanyl)phenyl]ethanol
CID 117292567
(5-bromo-2-phenylphenyl)methanol
CID 59266499
(5-bromo-2-octoxyphenyl)methanol
CID 3459846
[4-bromo-2-(2-fluorophenyl)sulfanylphenyl]methanol
CID 55237943
2-[5-bromo-2-(trifluoromethyl)phenyl]sulfanylpropan-1-ol
CID 107286776

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(difluoromethylsulfanyl)phenyl]methanol;(5-bromo-2-sulfanylphenyl)methanol?
The IUPAC name of [5-bromo-2-(difluoromethylsulfanyl)phenyl]methanol;(5-bromo-2-sulfanylphenyl)methanol (CID 161087786) is [5-bromo-2-(difluoromethylsulfanyl)phenyl]methanol;(5-bromo-2-sulfanylphenyl)methanol.
What is the SMILES notation for [5-bromo-2-(difluoromethylsulfanyl)phenyl]methanol;(5-bromo-2-sulfanylphenyl)methanol?
The canonical SMILES for [5-bromo-2-(difluoromethylsulfanyl)phenyl]methanol;(5-bromo-2-sulfanylphenyl)methanol is OCc1cc(Br)ccc1S.OCc1cc(Br)ccc1SC(F)F.
What is the InChIKey of [5-bromo-2-(difluoromethylsulfanyl)phenyl]methanol;(5-bromo-2-sulfanylphenyl)methanol?
The InChIKey is UGTIQLNVVAHISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF2OS.C7H7BrOS/c9-6-1-2-7(13-8(10)11)5(3-6)4-12;8-6-1-2-7(10)5(3-6)4-9/h1-3,8,12H,4H2;1-3,9-10H,4H2.
What are the key properties of [5-bromo-2-(difluoromethylsulfanyl)phenyl]methanol;(5-bromo-2-sulfanylphenyl)methanol?
[5-bromo-2-(difluoromethylsulfanyl)phenyl]methanol;(5-bromo-2-sulfanylphenyl)methanol has a molecular weight of 488.21 g/mol, XLogP of 5.49, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(difluoromethylsulfanyl)phenyl]methanol;(5-bromo-2-sulfanylphenyl)methanol is sourced from PubChem (CID 161087786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).