S-(2-acetamidoethyl) (3R)-5-bromo-3-hydroxy-2-methylpentanethioate

C10H18BrNO3S — CID 142008988

IUPACS-(2-acetamidoethyl) (3R)-5-bromo-3-hydroxy-2-methylpentanethioate
SMILESCC(=O)NCCSC(=O)C(C)[C@H](O)CCBr
InChIInChI=1S/C10H18BrNO3S/c1-7(9(14)3-4-11)10(15)16-6-5-12-8(2)13/h7,9,14H,3-6H2,1-2H3,(H,12,13)/t7?,9-/m1/s1
InChIKeyUXZLQEDBFGLQMJ-NHSZFOGYSA-N
MW312.23 g/mol
LogP1.16
Rot. Bonds7

About S-(2-acetamidoethyl) (3R)-5-bromo-3-hydroxy-2-methylpentanethioate

S-(2-acetamidoethyl) (3R)-5-bromo-3-hydroxy-2-methylpentanethioate (PubChem CID 142008988) has the molecular formula C10H18BrNO3S and a molecular weight of 312.23 g/mol. Its IUPAC name is S-(2-acetamidoethyl) (3R)-5-bromo-3-hydroxy-2-methylpentanethioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) (3R)-5-bromo-3-hydroxy-2-methylpentanethioate
PubChem CID142008988
Molecular FormulaC10H18BrNO3S
Molecular Weight312.23 g/mol
Exact Mass311.02
IUPAC NameS-(2-acetamidoethyl) (3R)-5-bromo-3-hydroxy-2-methylpentanethioate
SMILESCC(=O)NCCSC(=O)C(C)[C@H](O)CCBr
InChIInChI=1S/C10H18BrNO3S/c1-7(9(14)3-4-11)10(15)16-6-5-12-8(2)13/h7,9,14H,3-6H2,1-2H3,(H,12,13)/t7?,9-/m1/s1
InChIKeyUXZLQEDBFGLQMJ-NHSZFOGYSA-N
XLogP1.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[2-(pentanoylamino)ethyl] 3-hydroxy-2-methylhexanethioate
CID 18339007
S-[2-(heptanoylamino)ethyl] (2S)-3-hydroxy-2-methylhexanethioate
CID 142008984
S-[2-(propanoylamino)ethyl] (2R,3S)-3-hydroxy-2,5-dimethylhexanethioate
CID 101344649
S-(2-acetamidoethyl) (213C)ethanethioate
CID 46188004
S-(2-acetamidoethyl) 2-acetylpent-4-ynethioate
CID 102430984
N-(5-bromo-4-methylpentyl)acetamide
CID 106157555
methanamine;S-[2-(propanoylamino)ethyl] (2S,3S)-4-azido-3-hydroxy-2-methylbutanethioate
CID 158517948
N-[2-(2-methylpropylsulfanyl)ethyl]acetamide
CID 146329372
S-(2-acetamidoethyl) (2R,3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylheptanethioate
CID 11005830
N-[2-(2-hydroxyphenyl)sulfanylethyl]acetamide
CID 62000119
potassium 2-acetamidoethylsulfanylmethanedithioate
CID 23682911
N-(4-bromobutan-2-yl)acetamide
CID 83179388

Frequently Asked Questions

What is the IUPAC name of S-(2-acetamidoethyl) (3R)-5-bromo-3-hydroxy-2-methylpentanethioate?
The IUPAC name of S-(2-acetamidoethyl) (3R)-5-bromo-3-hydroxy-2-methylpentanethioate (CID 142008988) is S-(2-acetamidoethyl) (3R)-5-bromo-3-hydroxy-2-methylpentanethioate.
What is the SMILES notation for S-(2-acetamidoethyl) (3R)-5-bromo-3-hydroxy-2-methylpentanethioate?
The canonical SMILES for S-(2-acetamidoethyl) (3R)-5-bromo-3-hydroxy-2-methylpentanethioate is CC(=O)NCCSC(=O)C(C)[C@H](O)CCBr.
What is the InChIKey of S-(2-acetamidoethyl) (3R)-5-bromo-3-hydroxy-2-methylpentanethioate?
The InChIKey is UXZLQEDBFGLQMJ-NHSZFOGYSA-N. The full InChI is InChI=1S/C10H18BrNO3S/c1-7(9(14)3-4-11)10(15)16-6-5-12-8(2)13/h7,9,14H,3-6H2,1-2H3,(H,12,13)/t7?,9-/m1/s1.
What are the key properties of S-(2-acetamidoethyl) (3R)-5-bromo-3-hydroxy-2-methylpentanethioate?
S-(2-acetamidoethyl) (3R)-5-bromo-3-hydroxy-2-methylpentanethioate has a molecular weight of 312.23 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) (3R)-5-bromo-3-hydroxy-2-methylpentanethioate is sourced from PubChem (CID 142008988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).