S-(4-methylphenyl) (2R,3S)-2-bromo-3-hydroxybutanethioate

C11H13BrO2S — CID 23634809

IUPACS-(4-methylphenyl) (2R,3S)-2-bromo-3-hydroxybutanethioate
SMILESCc1ccc(SC(=O)[C@H](Br)[C@H](C)O)cc1
InChIInChI=1S/C11H13BrO2S/c1-7-3-5-9(6-4-7)15-11(14)10(12)8(2)13/h3-6,8,10,13H,1-2H3/t8-,10+/m0/s1
InChIKeyLLLJIEBVPIHNIB-WCBMZHEXSA-N
MW289.19 g/mol
LogP2.76
Rot. Bonds3

About S-(4-methylphenyl) (2R,3S)-2-bromo-3-hydroxybutanethioate

S-(4-methylphenyl) (2R,3S)-2-bromo-3-hydroxybutanethioate (PubChem CID 23634809) has the molecular formula C11H13BrO2S and a molecular weight of 289.19 g/mol. Its IUPAC name is S-(4-methylphenyl) (2R,3S)-2-bromo-3-hydroxybutanethioate.

Molecular Properties

Compound NameS-(4-methylphenyl) (2R,3S)-2-bromo-3-hydroxybutanethioate
PubChem CID23634809
Molecular FormulaC11H13BrO2S
Molecular Weight289.19 g/mol
Exact Mass287.98
IUPAC NameS-(4-methylphenyl) (2R,3S)-2-bromo-3-hydroxybutanethioate
SMILESCc1ccc(SC(=O)[C@H](Br)[C@H](C)O)cc1
InChIInChI=1S/C11H13BrO2S/c1-7-3-5-9(6-4-7)15-11(14)10(12)8(2)13/h3-6,8,10,13H,1-2H3/t8-,10+/m0/s1
InChIKeyLLLJIEBVPIHNIB-WCBMZHEXSA-N
XLogP2.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-(4-methylphenyl) 3-methyl-2-methylidenebutanethioate
CID 102467151
3-(4-methylphenyl)sulfanylbutan-2-ol
CID 14194463
(Z)-4,5-dimethyl-3-(4-methylphenyl)sulfanylhex-3-en-2-one
CID 10658218
3-hydroxy-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43238806
S-(4-methylphenyl) 2-(2-fluorophenoxy)propanethioate
CID 3324555
S-(4-ethenylphenyl) 2-methylpropanethioate
CID 139751959
4-(4-methylphenyl)sulfanylbutan-2-ol
CID 10352661
S-(4-methylphenyl) 2,2,2-trichloroethanethioate
CID 14947453
S-(4-methylphenyl) (3R)-3-(3-bromophenyl)-3-hydroxypropanethioate
CID 177434874
(2R)-2-hydroxy-3-(4-methylphenyl)sulfanylbutanamide
CID 131851094
4-methyl-1-(4-methylphenyl)sulfanylpentan-2-one
CID 66066545
1,2-bis[(4-methylphenyl)sulfanyl]ethene-1,2-dithiol
CID 76564021

Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) (2R,3S)-2-bromo-3-hydroxybutanethioate?
The IUPAC name of S-(4-methylphenyl) (2R,3S)-2-bromo-3-hydroxybutanethioate (CID 23634809) is S-(4-methylphenyl) (2R,3S)-2-bromo-3-hydroxybutanethioate.
What is the SMILES notation for S-(4-methylphenyl) (2R,3S)-2-bromo-3-hydroxybutanethioate?
The canonical SMILES for S-(4-methylphenyl) (2R,3S)-2-bromo-3-hydroxybutanethioate is Cc1ccc(SC(=O)[C@H](Br)[C@H](C)O)cc1.
What is the InChIKey of S-(4-methylphenyl) (2R,3S)-2-bromo-3-hydroxybutanethioate?
The InChIKey is LLLJIEBVPIHNIB-WCBMZHEXSA-N. The full InChI is InChI=1S/C11H13BrO2S/c1-7-3-5-9(6-4-7)15-11(14)10(12)8(2)13/h3-6,8,10,13H,1-2H3/t8-,10+/m0/s1.
What are the key properties of S-(4-methylphenyl) (2R,3S)-2-bromo-3-hydroxybutanethioate?
S-(4-methylphenyl) (2R,3S)-2-bromo-3-hydroxybutanethioate has a molecular weight of 289.19 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) (2R,3S)-2-bromo-3-hydroxybutanethioate is sourced from PubChem (CID 23634809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).