[(1R,3E)-2-iodocyclooct-3-en-1-yl]carbamothioic S-acid

C9H14INOS — CID 90182692

IUPAC[(1R,3E)-2-iodocyclooct-3-en-1-yl]carbamothioic S-acid
SMILESO=C(S)N[C@@H]1CCCC/C=C\C1I
InChIInChI=1S/C9H14INOS/c10-7-5-3-1-2-4-6-8(7)11-9(12)13/h3,5,7-8H,1-2,4,6H2,(H2,11,12,13)/b5-3-/t7?,8-/m1/s1
InChIKeyQFDXOLGBLLYYFC-LGACNZQDSA-N
MW311.19 g/mol
LogP2.93
Rot. Bonds1

About [(1R,3E)-2-iodocyclooct-3-en-1-yl]carbamothioic S-acid

[(1R,3E)-2-iodocyclooct-3-en-1-yl]carbamothioic S-acid (PubChem CID 90182692) has the molecular formula C9H14INOS and a molecular weight of 311.19 g/mol. Its IUPAC name is [(1R,3E)-2-iodocyclooct-3-en-1-yl]carbamothioic S-acid.

Molecular Properties

Compound Name[(1R,3E)-2-iodocyclooct-3-en-1-yl]carbamothioic S-acid
PubChem CID90182692
Molecular FormulaC9H14INOS
Molecular Weight311.19 g/mol
Exact Mass310.98
IUPAC Name[(1R,3E)-2-iodocyclooct-3-en-1-yl]carbamothioic S-acid
SMILESO=C(S)N[C@@H]1CCCC/C=C\C1I
InChIInChI=1S/C9H14INOS/c10-7-5-3-1-2-4-6-8(7)11-9(12)13/h3,5,7-8H,1-2,4,6H2,(H2,11,12,13)/b5-3-/t7?,8-/m1/s1
InChIKeyQFDXOLGBLLYYFC-LGACNZQDSA-N
XLogP2.93
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.19
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,3E)-2-iodocyclooct-3-en-1-yl]carbamothioic S-acid?
The IUPAC name of [(1R,3E)-2-iodocyclooct-3-en-1-yl]carbamothioic S-acid (CID 90182692) is [(1R,3E)-2-iodocyclooct-3-en-1-yl]carbamothioic S-acid.
What is the SMILES notation for [(1R,3E)-2-iodocyclooct-3-en-1-yl]carbamothioic S-acid?
The canonical SMILES for [(1R,3E)-2-iodocyclooct-3-en-1-yl]carbamothioic S-acid is O=C(S)N[C@@H]1CCCC/C=C\C1I.
What is the InChIKey of [(1R,3E)-2-iodocyclooct-3-en-1-yl]carbamothioic S-acid?
The InChIKey is QFDXOLGBLLYYFC-LGACNZQDSA-N. The full InChI is InChI=1S/C9H14INOS/c10-7-5-3-1-2-4-6-8(7)11-9(12)13/h3,5,7-8H,1-2,4,6H2,(H2,11,12,13)/b5-3-/t7?,8-/m1/s1.
What are the key properties of [(1R,3E)-2-iodocyclooct-3-en-1-yl]carbamothioic S-acid?
[(1R,3E)-2-iodocyclooct-3-en-1-yl]carbamothioic S-acid has a molecular weight of 311.19 g/mol, XLogP of 2.93, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3E)-2-iodocyclooct-3-en-1-yl]carbamothioic S-acid is sourced from PubChem (CID 90182692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).