S-(2-acetamidoethyl) (3S)-3-hydroxy-3-phenylpropanethioate

C13H17NO3S — CID 10967487

IUPACS-(2-acetamidoethyl) (3S)-3-hydroxy-3-phenylpropanethioate
SMILESCC(=O)NCCSC(=O)C[C@H](O)c1ccccc1
InChIInChI=1S/C13H17NO3S/c1-10(15)14-7-8-18-13(17)9-12(16)11-5-3-2-4-6-11/h2-6,12,16H,7-9H2,1H3,(H,14,15)/t12-/m0/s1
InChIKeyQKSZBDLJNAOHCS-LBPRGKRZSA-N
MW267.35 g/mol
LogP1.51
Rot. Bonds6

About S-(2-acetamidoethyl) (3S)-3-hydroxy-3-phenylpropanethioate

S-(2-acetamidoethyl) (3S)-3-hydroxy-3-phenylpropanethioate (PubChem CID 10967487) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is S-(2-acetamidoethyl) (3S)-3-hydroxy-3-phenylpropanethioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) (3S)-3-hydroxy-3-phenylpropanethioate
PubChem CID10967487
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC NameS-(2-acetamidoethyl) (3S)-3-hydroxy-3-phenylpropanethioate
SMILESCC(=O)NCCSC(=O)C[C@H](O)c1ccccc1
InChIInChI=1S/C13H17NO3S/c1-10(15)14-7-8-18-13(17)9-12(16)11-5-3-2-4-6-11/h2-6,12,16H,7-9H2,1H3,(H,14,15)/t12-/m0/s1
InChIKeyQKSZBDLJNAOHCS-LBPRGKRZSA-N
XLogP1.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-hydroxy-3-phenylpropyl)acetamide
CID 67579721
N-[3-[(2-hydroxy-2-phenylethyl)amino]propyl]acetamide
CID 82312079
(4S)-4-hydroxy-4-phenylbutan-2-one
CID 10888260
N-[2-(2-hydroxyphenyl)sulfanylethyl]acetamide
CID 62000119
N-[2-[[(1R)-1-phenylethyl]amino]ethyl]acetamide
CID 28684616
2-(2-acetamidoethylsulfanyl)benzoic acid
CID 43241365
N-[3-(2-hydroxyphenyl)sulfanylpropyl]acetamide
CID 71981298
S-(2-acetamidoethyl) 7-[[(3R,5R)-3,5-dihydroxy-6-phenylhexanoyl]amino]heptanethioate
CID 102590907
S-(2-hydroxy-2-phenylethyl) ethanethioate
CID 54671680
ethane;N-ethyl-3-hydroxy-3-phenylpropanamide
CID 143411629
ethyl acetate;2-phenylsulfanylethanamine;N-(2-phenylsulfanylethyl)acetamide
CID 159708212
4-(2-acetamidoethylsulfanyl)benzoic acid
CID 43352424

Frequently Asked Questions

What is the IUPAC name of S-(2-acetamidoethyl) (3S)-3-hydroxy-3-phenylpropanethioate?
The IUPAC name of S-(2-acetamidoethyl) (3S)-3-hydroxy-3-phenylpropanethioate (CID 10967487) is S-(2-acetamidoethyl) (3S)-3-hydroxy-3-phenylpropanethioate.
What is the SMILES notation for S-(2-acetamidoethyl) (3S)-3-hydroxy-3-phenylpropanethioate?
The canonical SMILES for S-(2-acetamidoethyl) (3S)-3-hydroxy-3-phenylpropanethioate is CC(=O)NCCSC(=O)C[C@H](O)c1ccccc1.
What is the InChIKey of S-(2-acetamidoethyl) (3S)-3-hydroxy-3-phenylpropanethioate?
The InChIKey is QKSZBDLJNAOHCS-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-10(15)14-7-8-18-13(17)9-12(16)11-5-3-2-4-6-11/h2-6,12,16H,7-9H2,1H3,(H,14,15)/t12-/m0/s1.
What are the key properties of S-(2-acetamidoethyl) (3S)-3-hydroxy-3-phenylpropanethioate?
S-(2-acetamidoethyl) (3S)-3-hydroxy-3-phenylpropanethioate has a molecular weight of 267.35 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) (3S)-3-hydroxy-3-phenylpropanethioate is sourced from PubChem (CID 10967487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).