2-bromophenol;propane-1,2,3-triol;2-sulfanylethanol

C11H19BrO5S — CID 160533042

IUPAC2-bromophenol;propane-1,2,3-triol;2-sulfanylethanol
SMILESOCC(O)CO.OCCS.Oc1ccccc1Br
InChIInChI=1S/C6H5BrO.C3H8O3.C2H6OS/c7-5-3-1-2-4-6(5)8;4-1-3(6)2-5;3-1-2-4/h1-4,8H;3-6H,1-2H2;3-4H,1-2H2
InChIKeyQVULLOHMKSMCOH-UHFFFAOYSA-N
MW343.24 g/mol
LogP0.40
Rot. Bonds3

About 2-bromophenol;propane-1,2,3-triol;2-sulfanylethanol

2-bromophenol;propane-1,2,3-triol;2-sulfanylethanol (PubChem CID 160533042) has the molecular formula C11H19BrO5S and a molecular weight of 343.24 g/mol. Its IUPAC name is 2-bromophenol;propane-1,2,3-triol;2-sulfanylethanol.

Molecular Properties

Compound Name2-bromophenol;propane-1,2,3-triol;2-sulfanylethanol
PubChem CID160533042
Molecular FormulaC11H19BrO5S
Molecular Weight343.24 g/mol
Exact Mass342.01
IUPAC Name2-bromophenol;propane-1,2,3-triol;2-sulfanylethanol
SMILESOCC(O)CO.OCCS.Oc1ccccc1Br
InChIInChI=1S/C6H5BrO.C3H8O3.C2H6OS/c7-5-3-1-2-4-6(5)8;4-1-3(6)2-5;3-1-2-4/h1-4,8H;3-6H,1-2H2;3-4H,1-2H2
InChIKeyQVULLOHMKSMCOH-UHFFFAOYSA-N
XLogP0.40
TPSA101.15 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.24
LogP ≤ 50.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-bromophenol;propane-1,2,3-triol;2-sulfanylethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromophenol;3-bromoprop-1-ene
CID 175256619
2-bromophenol;propan-2-one
CID 157131819
2-bromophenol;ethane;methoxyethane
CID 91423114
bis(2-bromophenol);bis(cyclopenta-1,3-diene);zirconium(2+)
CID 141004794
3-[2-(2-bromophenyl)ethylamino]propane-1,2-diol
CID 115122367
2-bromophenol;4-chlorophenol
CID 70539432
benzoic acid;bis(propane-1,2,3-triol)
CID 68987923
azane;benzene-1,3-diol;propane-1,2,3-triol;hydrofluoride
CID 174538918
4-(3-bromo-2-methylphenyl)butane-1,2-diol
CID 83926043
[(1E,3E)-4-phenylbuta-1,3-dienyl]benzene;propane-1,2,3-triol
CID 121455480
3-phenoxypropane-1,2-diol
CID 158587241
3-phenoxypropane-1,2-diol
CID 10857

Frequently Asked Questions

What is the IUPAC name of 2-bromophenol;propane-1,2,3-triol;2-sulfanylethanol?
The IUPAC name of 2-bromophenol;propane-1,2,3-triol;2-sulfanylethanol (CID 160533042) is 2-bromophenol;propane-1,2,3-triol;2-sulfanylethanol.
What is the SMILES notation for 2-bromophenol;propane-1,2,3-triol;2-sulfanylethanol?
The canonical SMILES for 2-bromophenol;propane-1,2,3-triol;2-sulfanylethanol is OCC(O)CO.OCCS.Oc1ccccc1Br.
What is the InChIKey of 2-bromophenol;propane-1,2,3-triol;2-sulfanylethanol?
The InChIKey is QVULLOHMKSMCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrO.C3H8O3.C2H6OS/c7-5-3-1-2-4-6(5)8;4-1-3(6)2-5;3-1-2-4/h1-4,8H;3-6H,1-2H2;3-4H,1-2H2.
What are the key properties of 2-bromophenol;propane-1,2,3-triol;2-sulfanylethanol?
2-bromophenol;propane-1,2,3-triol;2-sulfanylethanol has a molecular weight of 343.24 g/mol, XLogP of 0.40, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromophenol;propane-1,2,3-triol;2-sulfanylethanol is sourced from PubChem (CID 160533042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).