(1S,5R,7R)-2-(1-hydroxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione

C12H17NO2S — CID 10091935

IUPAC(1S,5R,7R)-2-(1-hydroxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione
SMILESC=C(O)N1C(=S)O[C@@H]2C[C@H]3CC[C@]21C3(C)C
InChIInChI=1S/C12H17NO2S/c1-7(14)13-10(16)15-9-6-8-4-5-12(9,13)11(8,2)3/h8-9,14H,1,4-6H2,2-3H3/t8-,9-,12-/m1/s1
InChIKeyIEQFVGCQUOIGRT-KBVBSXBZSA-N
MW239.34 g/mol
LogP2.58
Rot. Bonds1

About (1S,5R,7R)-2-(1-hydroxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione

(1S,5R,7R)-2-(1-hydroxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione (PubChem CID 10091935) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is (1S,5R,7R)-2-(1-hydroxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione.

Molecular Properties

Compound Name(1S,5R,7R)-2-(1-hydroxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione
PubChem CID10091935
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name(1S,5R,7R)-2-(1-hydroxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione
SMILESC=C(O)N1C(=S)O[C@@H]2C[C@H]3CC[C@]21C3(C)C
InChIInChI=1S/C12H17NO2S/c1-7(14)13-10(16)15-9-6-8-4-5-12(9,13)11(8,2)3/h8-9,14H,1,4-6H2,2-3H3/t8-,9-,12-/m1/s1
InChIKeyIEQFVGCQUOIGRT-KBVBSXBZSA-N
XLogP2.58
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-2-(1-hydroxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione?
The IUPAC name of (1S,5R,7R)-2-(1-hydroxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione (CID 10091935) is (1S,5R,7R)-2-(1-hydroxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione.
What is the SMILES notation for (1S,5R,7R)-2-(1-hydroxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione?
The canonical SMILES for (1S,5R,7R)-2-(1-hydroxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione is C=C(O)N1C(=S)O[C@@H]2C[C@H]3CC[C@]21C3(C)C.
What is the InChIKey of (1S,5R,7R)-2-(1-hydroxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione?
The InChIKey is IEQFVGCQUOIGRT-KBVBSXBZSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-7(14)13-10(16)15-9-6-8-4-5-12(9,13)11(8,2)3/h8-9,14H,1,4-6H2,2-3H3/t8-,9-,12-/m1/s1.
What are the key properties of (1S,5R,7R)-2-(1-hydroxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione?
(1S,5R,7R)-2-(1-hydroxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione has a molecular weight of 239.34 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-2-(1-hydroxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione is sourced from PubChem (CID 10091935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).