2-[(Z)-prop-1-enyl]-1-oxa-4-azaspiro[4.5]decane-4-carbodithioic acid

C12H19NOS2 — CID 87094162

IUPAC2-[(Z)-prop-1-enyl]-1-oxa-4-azaspiro[4.5]decane-4-carbodithioic acid
SMILESC/C=C\C1CN(C(=S)S)C2(CCCCC2)O1
InChIInChI=1S/C12H19NOS2/c1-2-6-10-9-13(11(15)16)12(14-10)7-4-3-5-8-12/h2,6,10H,3-5,7-9H2,1H3,(H,15,16)/b6-2-
InChIKeyOMKXSWYZPVQWRO-KXFIGUGUSA-N
MW257.42 g/mol
LogP3.14
Rot. Bonds1

About 2-[(Z)-prop-1-enyl]-1-oxa-4-azaspiro[4.5]decane-4-carbodithioic acid

2-[(Z)-prop-1-enyl]-1-oxa-4-azaspiro[4.5]decane-4-carbodithioic acid (PubChem CID 87094162) has the molecular formula C12H19NOS2 and a molecular weight of 257.42 g/mol. Its IUPAC name is 2-[(Z)-prop-1-enyl]-1-oxa-4-azaspiro[4.5]decane-4-carbodithioic acid.

Molecular Properties

Compound Name2-[(Z)-prop-1-enyl]-1-oxa-4-azaspiro[4.5]decane-4-carbodithioic acid
PubChem CID87094162
Molecular FormulaC12H19NOS2
Molecular Weight257.42 g/mol
Exact Mass257.09
IUPAC Name2-[(Z)-prop-1-enyl]-1-oxa-4-azaspiro[4.5]decane-4-carbodithioic acid
SMILESC/C=C\C1CN(C(=S)S)C2(CCCCC2)O1
InChIInChI=1S/C12H19NOS2/c1-2-6-10-9-13(11(15)16)12(14-10)7-4-3-5-8-12/h2,6,10H,3-5,7-9H2,1H3,(H,15,16)/b6-2-
InChIKeyOMKXSWYZPVQWRO-KXFIGUGUSA-N
XLogP3.14
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-prop-1-enyl]-1-oxa-4-azaspiro[4.5]decane-4-carbodithioic acid?
The IUPAC name of 2-[(Z)-prop-1-enyl]-1-oxa-4-azaspiro[4.5]decane-4-carbodithioic acid (CID 87094162) is 2-[(Z)-prop-1-enyl]-1-oxa-4-azaspiro[4.5]decane-4-carbodithioic acid.
What is the SMILES notation for 2-[(Z)-prop-1-enyl]-1-oxa-4-azaspiro[4.5]decane-4-carbodithioic acid?
The canonical SMILES for 2-[(Z)-prop-1-enyl]-1-oxa-4-azaspiro[4.5]decane-4-carbodithioic acid is C/C=C\C1CN(C(=S)S)C2(CCCCC2)O1.
What is the InChIKey of 2-[(Z)-prop-1-enyl]-1-oxa-4-azaspiro[4.5]decane-4-carbodithioic acid?
The InChIKey is OMKXSWYZPVQWRO-KXFIGUGUSA-N. The full InChI is InChI=1S/C12H19NOS2/c1-2-6-10-9-13(11(15)16)12(14-10)7-4-3-5-8-12/h2,6,10H,3-5,7-9H2,1H3,(H,15,16)/b6-2-.
What are the key properties of 2-[(Z)-prop-1-enyl]-1-oxa-4-azaspiro[4.5]decane-4-carbodithioic acid?
2-[(Z)-prop-1-enyl]-1-oxa-4-azaspiro[4.5]decane-4-carbodithioic acid has a molecular weight of 257.42 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-prop-1-enyl]-1-oxa-4-azaspiro[4.5]decane-4-carbodithioic acid is sourced from PubChem (CID 87094162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).