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

C12H17Cl3NO2STi — CID 10091934

IUPAC(1S,5R,7R)-2-(1-hydroxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione;trichlorotitanium
SMILESC=C(O)N1C(=S)O[C@@H]2C[C@H]3CC[C@]21C3(C)C.Cl[Ti](Cl)Cl
InChIInChI=1S/C12H17NO2S.3ClH.Ti/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;3*1H;/q;;;;+3/p-3/t8-,9-,12-;;;;/m1..../s1
InChIKeyFJQXSSOOPJMKES-MJNXQQKRSA-K
MW393.57 g/mol
LogP4.65
Rot. Bonds1

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

(1S,5R,7R)-2-(1-hydroxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione;trichlorotitanium (PubChem CID 10091934) has the molecular formula C12H17Cl3NO2STi and a molecular weight of 393.57 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;trichlorotitanium.

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;trichlorotitanium
PubChem CID10091934
Molecular FormulaC12H17Cl3NO2STi
Molecular Weight393.57 g/mol
Exact Mass391.95
IUPAC Name(1S,5R,7R)-2-(1-hydroxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione;trichlorotitanium
SMILESC=C(O)N1C(=S)O[C@@H]2C[C@H]3CC[C@]21C3(C)C.Cl[Ti](Cl)Cl
InChIInChI=1S/C12H17NO2S.3ClH.Ti/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;3*1H;/q;;;;+3/p-3/t8-,9-,12-;;;;/m1..../s1
InChIKeyFJQXSSOOPJMKES-MJNXQQKRSA-K
XLogP4.65
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.57
LogP ≤ 54.65
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;trichlorotitanium?
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;trichlorotitanium (CID 10091934) is (1S,5R,7R)-2-(1-hydroxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione;trichlorotitanium.
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;trichlorotitanium?
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;trichlorotitanium is C=C(O)N1C(=S)O[C@@H]2C[C@H]3CC[C@]21C3(C)C.Cl[Ti](Cl)Cl.
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;trichlorotitanium?
The InChIKey is FJQXSSOOPJMKES-MJNXQQKRSA-K. The full InChI is InChI=1S/C12H17NO2S.3ClH.Ti/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;3*1H;/q;;;;+3/p-3/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;trichlorotitanium?
(1S,5R,7R)-2-(1-hydroxyethenyl)-10,10-dimethyl-4-oxa-2-azatricyclo[5.2.1.01,5]decane-3-thione;trichlorotitanium has a molecular weight of 393.57 g/mol, XLogP of 4.65, 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;trichlorotitanium is sourced from PubChem (CID 10091934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).