S-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] ethanethioate

C18H19NO3S — CID 175672892

IUPACS-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] ethanethioate
SMILESCC(=O)SC[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C18H19NO3S/c1-14(20)23-13-17(16-10-6-3-7-11-16)19-18(21)22-12-15-8-4-2-5-9-15/h2-11,17H,12-13H2,1H3,(H,19,21)/t17-/m1/s1
InChIKeyRNZBSHYLIZFHOK-QGZVFWFLSA-N
MW329.42 g/mol
LogP3.93
Rot. Bonds6

About S-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] ethanethioate

S-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] ethanethioate (PubChem CID 175672892) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is S-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] ethanethioate.

Molecular Properties

Compound NameS-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] ethanethioate
PubChem CID175672892
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC NameS-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] ethanethioate
SMILESCC(=O)SC[C@@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C18H19NO3S/c1-14(20)23-13-17(16-10-6-3-7-11-16)19-18(21)22-12-15-8-4-2-5-9-15/h2-11,17H,12-13H2,1H3,(H,19,21)/t17-/m1/s1
InChIKeyRNZBSHYLIZFHOK-QGZVFWFLSA-N
XLogP3.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] ethanethioate?
The IUPAC name of S-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] ethanethioate (CID 175672892) is S-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] ethanethioate.
What is the SMILES notation for S-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] ethanethioate?
The canonical SMILES for S-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] ethanethioate is CC(=O)SC[C@@H](NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of S-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] ethanethioate?
The InChIKey is RNZBSHYLIZFHOK-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-14(20)23-13-17(16-10-6-3-7-11-16)19-18(21)22-12-15-8-4-2-5-9-15/h2-11,17H,12-13H2,1H3,(H,19,21)/t17-/m1/s1.
What are the key properties of S-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] ethanethioate?
S-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] ethanethioate has a molecular weight of 329.42 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] ethanethioate is sourced from PubChem (CID 175672892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).