S-[(2R)-1-oxo-1-[[(3R)-2-oxothiolan-3-yl]amino]propan-2-yl] thiophene-2-carbothioate

C12H13NO3S3 — CID 76968388

IUPACS-[(2R)-1-oxo-1-[[(3R)-2-oxothiolan-3-yl]amino]propan-2-yl] thiophene-2-carbothioate
SMILESC[C@@H](SC(=O)c1cccs1)C(=O)N[C@@H]1CCSC1=O
InChIInChI=1S/C12H13NO3S3/c1-7(19-12(16)9-3-2-5-17-9)10(14)13-8-4-6-18-11(8)15/h2-3,5,7-8H,4,6H2,1H3,(H,13,14)/t7-,8-/m1/s1
InChIKeyMKTVMEMIKNBVHI-HTQZYQBOSA-N
MW315.44 g/mol
LogP2.16
Rot. Bonds4

About S-[(2R)-1-oxo-1-[[(3R)-2-oxothiolan-3-yl]amino]propan-2-yl] thiophene-2-carbothioate

S-[(2R)-1-oxo-1-[[(3R)-2-oxothiolan-3-yl]amino]propan-2-yl] thiophene-2-carbothioate (PubChem CID 76968388) has the molecular formula C12H13NO3S3 and a molecular weight of 315.44 g/mol. Its IUPAC name is S-[(2R)-1-oxo-1-[[(3R)-2-oxothiolan-3-yl]amino]propan-2-yl] thiophene-2-carbothioate.

Molecular Properties

Compound NameS-[(2R)-1-oxo-1-[[(3R)-2-oxothiolan-3-yl]amino]propan-2-yl] thiophene-2-carbothioate
PubChem CID76968388
Molecular FormulaC12H13NO3S3
Molecular Weight315.44 g/mol
Exact Mass315.01
IUPAC NameS-[(2R)-1-oxo-1-[[(3R)-2-oxothiolan-3-yl]amino]propan-2-yl] thiophene-2-carbothioate
SMILESC[C@@H](SC(=O)c1cccs1)C(=O)N[C@@H]1CCSC1=O
InChIInChI=1S/C12H13NO3S3/c1-7(19-12(16)9-3-2-5-17-9)10(14)13-8-4-6-18-11(8)15/h2-3,5,7-8H,4,6H2,1H3,(H,13,14)/t7-,8-/m1/s1
InChIKeyMKTVMEMIKNBVHI-HTQZYQBOSA-N
XLogP2.16
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2R)-1-oxo-1-[[(3R)-2-oxothiolan-3-yl]amino]propan-2-yl] thiophene-2-carbothioate?
The IUPAC name of S-[(2R)-1-oxo-1-[[(3R)-2-oxothiolan-3-yl]amino]propan-2-yl] thiophene-2-carbothioate (CID 76968388) is S-[(2R)-1-oxo-1-[[(3R)-2-oxothiolan-3-yl]amino]propan-2-yl] thiophene-2-carbothioate.
What is the SMILES notation for S-[(2R)-1-oxo-1-[[(3R)-2-oxothiolan-3-yl]amino]propan-2-yl] thiophene-2-carbothioate?
The canonical SMILES for S-[(2R)-1-oxo-1-[[(3R)-2-oxothiolan-3-yl]amino]propan-2-yl] thiophene-2-carbothioate is C[C@@H](SC(=O)c1cccs1)C(=O)N[C@@H]1CCSC1=O.
What is the InChIKey of S-[(2R)-1-oxo-1-[[(3R)-2-oxothiolan-3-yl]amino]propan-2-yl] thiophene-2-carbothioate?
The InChIKey is MKTVMEMIKNBVHI-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H13NO3S3/c1-7(19-12(16)9-3-2-5-17-9)10(14)13-8-4-6-18-11(8)15/h2-3,5,7-8H,4,6H2,1H3,(H,13,14)/t7-,8-/m1/s1.
What are the key properties of S-[(2R)-1-oxo-1-[[(3R)-2-oxothiolan-3-yl]amino]propan-2-yl] thiophene-2-carbothioate?
S-[(2R)-1-oxo-1-[[(3R)-2-oxothiolan-3-yl]amino]propan-2-yl] thiophene-2-carbothioate has a molecular weight of 315.44 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R)-1-oxo-1-[[(3R)-2-oxothiolan-3-yl]amino]propan-2-yl] thiophene-2-carbothioate is sourced from PubChem (CID 76968388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).