6-[(1,1-dioxothian-4-yl)carbamoylamino]-6-oxohexanoic acid

C12H20N2O6S — CID 43615412

IUPAC6-[(1,1-dioxothian-4-yl)carbamoylamino]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)NC(=O)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H20N2O6S/c15-10(3-1-2-4-11(16)17)14-12(18)13-9-5-7-21(19,20)8-6-9/h9H,1-8H2,(H,16,17)(H2,13,14,15,18)
InChIKeyZXXGASMRBOXQOD-UHFFFAOYSA-N
MW320.37 g/mol
LogP0.03
Rot. Bonds6

About 6-[(1,1-dioxothian-4-yl)carbamoylamino]-6-oxohexanoic acid

6-[(1,1-dioxothian-4-yl)carbamoylamino]-6-oxohexanoic acid (PubChem CID 43615412) has the molecular formula C12H20N2O6S and a molecular weight of 320.37 g/mol. Its IUPAC name is 6-[(1,1-dioxothian-4-yl)carbamoylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(1,1-dioxothian-4-yl)carbamoylamino]-6-oxohexanoic acid
PubChem CID43615412
Molecular FormulaC12H20N2O6S
Molecular Weight320.37 g/mol
Exact Mass320.10
IUPAC Name6-[(1,1-dioxothian-4-yl)carbamoylamino]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)NC(=O)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H20N2O6S/c15-10(3-1-2-4-11(16)17)14-12(18)13-9-5-7-21(19,20)8-6-9/h9H,1-8H2,(H,16,17)(H2,13,14,15,18)
InChIKeyZXXGASMRBOXQOD-UHFFFAOYSA-N
XLogP0.03
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxothian-4-yl)carbamoylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[(1,1-dioxothian-4-yl)carbamoylamino]-6-oxohexanoic acid (CID 43615412) is 6-[(1,1-dioxothian-4-yl)carbamoylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(1,1-dioxothian-4-yl)carbamoylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(1,1-dioxothian-4-yl)carbamoylamino]-6-oxohexanoic acid is O=C(O)CCCCC(=O)NC(=O)NC1CCS(=O)(=O)CC1.
What is the InChIKey of 6-[(1,1-dioxothian-4-yl)carbamoylamino]-6-oxohexanoic acid?
The InChIKey is ZXXGASMRBOXQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O6S/c15-10(3-1-2-4-11(16)17)14-12(18)13-9-5-7-21(19,20)8-6-9/h9H,1-8H2,(H,16,17)(H2,13,14,15,18).
What are the key properties of 6-[(1,1-dioxothian-4-yl)carbamoylamino]-6-oxohexanoic acid?
6-[(1,1-dioxothian-4-yl)carbamoylamino]-6-oxohexanoic acid has a molecular weight of 320.37 g/mol, XLogP of 0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxothian-4-yl)carbamoylamino]-6-oxohexanoic acid is sourced from PubChem (CID 43615412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).