S-[3-acetylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate

C12H21NO4S2 — CID 545671

IUPACS-[3-acetylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate
SMILESCC(=O)SCC(CSC(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4S2/c1-8(14)18-6-10(7-19-9(2)15)13-11(16)17-12(3,4)5/h10H,6-7H2,1-5H3,(H,13,16)
InChIKeyLRSZFWXKHWBBCD-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.44
Rot. Bonds5

About S-[3-acetylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate

S-[3-acetylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate (PubChem CID 545671) has the molecular formula C12H21NO4S2 and a molecular weight of 307.44 g/mol. Its IUPAC name is S-[3-acetylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate.

Molecular Properties

Compound NameS-[3-acetylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate
PubChem CID545671
Molecular FormulaC12H21NO4S2
Molecular Weight307.44 g/mol
Exact Mass307.09
IUPAC NameS-[3-acetylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate
SMILESCC(=O)SCC(CSC(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4S2/c1-8(14)18-6-10(7-19-9(2)15)13-11(16)17-12(3,4)5/h10H,6-7H2,1-5H3,(H,13,16)
InChIKeyLRSZFWXKHWBBCD-UHFFFAOYSA-N
XLogP2.44
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.44
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-[3-acetylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate?
The IUPAC name of S-[3-acetylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate (CID 545671) is S-[3-acetylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate.
What is the SMILES notation for S-[3-acetylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate?
The canonical SMILES for S-[3-acetylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate is CC(=O)SCC(CSC(C)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of S-[3-acetylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate?
The InChIKey is LRSZFWXKHWBBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S2/c1-8(14)18-6-10(7-19-9(2)15)13-11(16)17-12(3,4)5/h10H,6-7H2,1-5H3,(H,13,16).
What are the key properties of S-[3-acetylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate?
S-[3-acetylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate has a molecular weight of 307.44 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-acetylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate is sourced from PubChem (CID 545671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).