[(3S,4S)-4-(ethoxycarbonylamino)-1,1-dioxothiolan-3-yl]azanium

C7H15N2O4S+ — CID 7058456

IUPAC[(3S,4S)-4-(ethoxycarbonylamino)-1,1-dioxothiolan-3-yl]azanium
SMILESCCOC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1[NH3+]
InChIInChI=1S/C7H14N2O4S/c1-2-13-7(10)9-6-4-14(11,12)3-5(6)8/h5-6H,2-4,8H2,1H3,(H,9,10)/p+1/t5-,6-/m1/s1
InChIKeyZHLPCTGYIDZBNJ-PHDIDXHHSA-O
MW223.27 g/mol
LogP-1.86
Rot. Bonds2

About [(3S,4S)-4-(ethoxycarbonylamino)-1,1-dioxothiolan-3-yl]azanium

[(3S,4S)-4-(ethoxycarbonylamino)-1,1-dioxothiolan-3-yl]azanium (PubChem CID 7058456) has the molecular formula C7H15N2O4S+ and a molecular weight of 223.27 g/mol. Its IUPAC name is [(3S,4S)-4-(ethoxycarbonylamino)-1,1-dioxothiolan-3-yl]azanium.

Molecular Properties

Compound Name[(3S,4S)-4-(ethoxycarbonylamino)-1,1-dioxothiolan-3-yl]azanium
PubChem CID7058456
Molecular FormulaC7H15N2O4S+
Molecular Weight223.27 g/mol
Exact Mass223.07
IUPAC Name[(3S,4S)-4-(ethoxycarbonylamino)-1,1-dioxothiolan-3-yl]azanium
SMILESCCOC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1[NH3+]
InChIInChI=1S/C7H14N2O4S/c1-2-13-7(10)9-6-4-14(11,12)3-5(6)8/h5-6H,2-4,8H2,1H3,(H,9,10)/p+1/t5-,6-/m1/s1
InChIKeyZHLPCTGYIDZBNJ-PHDIDXHHSA-O
XLogP-1.86
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 5-1.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(ethoxycarbonylamino)-1,1-dioxothiolan-3-yl]azanium?
The IUPAC name of [(3S,4S)-4-(ethoxycarbonylamino)-1,1-dioxothiolan-3-yl]azanium (CID 7058456) is [(3S,4S)-4-(ethoxycarbonylamino)-1,1-dioxothiolan-3-yl]azanium.
What is the SMILES notation for [(3S,4S)-4-(ethoxycarbonylamino)-1,1-dioxothiolan-3-yl]azanium?
The canonical SMILES for [(3S,4S)-4-(ethoxycarbonylamino)-1,1-dioxothiolan-3-yl]azanium is CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1[NH3+].
What is the InChIKey of [(3S,4S)-4-(ethoxycarbonylamino)-1,1-dioxothiolan-3-yl]azanium?
The InChIKey is ZHLPCTGYIDZBNJ-PHDIDXHHSA-O. The full InChI is InChI=1S/C7H14N2O4S/c1-2-13-7(10)9-6-4-14(11,12)3-5(6)8/h5-6H,2-4,8H2,1H3,(H,9,10)/p+1/t5-,6-/m1/s1.
What are the key properties of [(3S,4S)-4-(ethoxycarbonylamino)-1,1-dioxothiolan-3-yl]azanium?
[(3S,4S)-4-(ethoxycarbonylamino)-1,1-dioxothiolan-3-yl]azanium has a molecular weight of 223.27 g/mol, XLogP of -1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(ethoxycarbonylamino)-1,1-dioxothiolan-3-yl]azanium is sourced from PubChem (CID 7058456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).