methyl 3-bromo-4-[(3S)-4-hydroxy-3-phenylbutyl]benzoate;sulfane

C18H21BrO3S — CID 158197872

IUPACmethyl 3-bromo-4-[(3S)-4-hydroxy-3-phenylbutyl]benzoate;sulfane
SMILESCOC(=O)c1ccc(CC[C@H](CO)c2ccccc2)c(Br)c1.S
InChIInChI=1S/C18H19BrO3.H2S/c1-22-18(21)15-9-7-14(17(19)11-15)8-10-16(12-20)13-5-3-2-4-6-13;/h2-7,9,11,16,20H,8,10,12H2,1H3;1H2/t16-;/m1./s1
InChIKeyGAODXEIYKMERMD-PKLMIRHRSA-N
MW397.33 g/mol
LogP4.06
Rot. Bonds6

About methyl 3-bromo-4-[(3S)-4-hydroxy-3-phenylbutyl]benzoate;sulfane

methyl 3-bromo-4-[(3S)-4-hydroxy-3-phenylbutyl]benzoate;sulfane (PubChem CID 158197872) has the molecular formula C18H21BrO3S and a molecular weight of 397.33 g/mol. Its IUPAC name is methyl 3-bromo-4-[(3S)-4-hydroxy-3-phenylbutyl]benzoate;sulfane.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(3S)-4-hydroxy-3-phenylbutyl]benzoate;sulfane
PubChem CID158197872
Molecular FormulaC18H21BrO3S
Molecular Weight397.33 g/mol
Exact Mass396.04
IUPAC Namemethyl 3-bromo-4-[(3S)-4-hydroxy-3-phenylbutyl]benzoate;sulfane
SMILESCOC(=O)c1ccc(CC[C@H](CO)c2ccccc2)c(Br)c1.S
InChIInChI=1S/C18H19BrO3.H2S/c1-22-18(21)15-9-7-14(17(19)11-15)8-10-16(12-20)13-5-3-2-4-6-13;/h2-7,9,11,16,20H,8,10,12H2,1H3;1H2/t16-;/m1./s1
InChIKeyGAODXEIYKMERMD-PKLMIRHRSA-N
XLogP4.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-bromo-4-[(3S)-4-hydroxy-3-phenylbutyl]benzoate;sulfane 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

methyl 3-bromo-4-(4-hydroxy-3-phenylbutyl)benzoate
CID 160521165
methyl 3-bromo-4-[(1-phenylethylamino)methyl]benzoate
CID 102766395
methyl 3-bromo-4-(phenoxymethyl)benzoate
CID 957497
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 3-bromo-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzoate
CID 122467504
methyl 3-bromo-4-[[[(1S)-2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate;sulfane
CID 159401826
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-(4-hydroxy-3-phenylbutyl)-5-[methyl(methylsulfonyl)amino]benzoate
CID 69173374
methyl 3-bromo-4-[(phenylmethoxyamino)methyl]benzoate
CID 102766713
methyl 3-bromo-4-[[[2-hydroxy-1-(4-methylphenyl)ethyl]amino]methyl]benzoate
CID 166798397
methyl 3-bromo-4-[(pentan-2-ylamino)methyl]benzoate
CID 102766410
methyl 3-bromo-4-[(2-iodoanilino)methyl]benzoate
CID 102766492

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(3S)-4-hydroxy-3-phenylbutyl]benzoate;sulfane?
The IUPAC name of methyl 3-bromo-4-[(3S)-4-hydroxy-3-phenylbutyl]benzoate;sulfane (CID 158197872) is methyl 3-bromo-4-[(3S)-4-hydroxy-3-phenylbutyl]benzoate;sulfane.
What is the SMILES notation for methyl 3-bromo-4-[(3S)-4-hydroxy-3-phenylbutyl]benzoate;sulfane?
The canonical SMILES for methyl 3-bromo-4-[(3S)-4-hydroxy-3-phenylbutyl]benzoate;sulfane is COC(=O)c1ccc(CC[C@H](CO)c2ccccc2)c(Br)c1.S.
What is the InChIKey of methyl 3-bromo-4-[(3S)-4-hydroxy-3-phenylbutyl]benzoate;sulfane?
The InChIKey is GAODXEIYKMERMD-PKLMIRHRSA-N. The full InChI is InChI=1S/C18H19BrO3.H2S/c1-22-18(21)15-9-7-14(17(19)11-15)8-10-16(12-20)13-5-3-2-4-6-13;/h2-7,9,11,16,20H,8,10,12H2,1H3;1H2/t16-;/m1./s1.
What are the key properties of methyl 3-bromo-4-[(3S)-4-hydroxy-3-phenylbutyl]benzoate;sulfane?
methyl 3-bromo-4-[(3S)-4-hydroxy-3-phenylbutyl]benzoate;sulfane has a molecular weight of 397.33 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[(3S)-4-hydroxy-3-phenylbutyl]benzoate;sulfane is sourced from PubChem (CID 158197872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).