methyl 8-(imidazole-1-carbothioyloxy)-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate

C17H22N2O4S — CID 102064488

IUPACmethyl 8-(imidazole-1-carbothioyloxy)-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate
SMILESCOC(=O)C1C(C)CC(=O)C2CCCC(OC(=S)n3ccnc3)C21
InChIInChI=1S/C17H22N2O4S/c1-10-8-12(20)11-4-3-5-13(15(11)14(10)16(21)22-2)23-17(24)19-7-6-18-9-19/h6-7,9-11,13-15H,3-5,8H2,1-2H3
InChIKeyGVLJXHPXDBXDJW-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.22
Rot. Bonds2

About methyl 8-(imidazole-1-carbothioyloxy)-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate

methyl 8-(imidazole-1-carbothioyloxy)-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate (PubChem CID 102064488) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is methyl 8-(imidazole-1-carbothioyloxy)-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 8-(imidazole-1-carbothioyloxy)-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate
PubChem CID102064488
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Namemethyl 8-(imidazole-1-carbothioyloxy)-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate
SMILESCOC(=O)C1C(C)CC(=O)C2CCCC(OC(=S)n3ccnc3)C21
InChIInChI=1S/C17H22N2O4S/c1-10-8-12(20)11-4-3-5-13(15(11)14(10)16(21)22-2)23-17(24)19-7-6-18-9-19/h6-7,9-11,13-15H,3-5,8H2,1-2H3
InChIKeyGVLJXHPXDBXDJW-UHFFFAOYSA-N
XLogP2.22
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-(imidazole-1-carbothioyloxy)-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate?
The IUPAC name of methyl 8-(imidazole-1-carbothioyloxy)-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate (CID 102064488) is methyl 8-(imidazole-1-carbothioyloxy)-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl 8-(imidazole-1-carbothioyloxy)-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate?
The canonical SMILES for methyl 8-(imidazole-1-carbothioyloxy)-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate is COC(=O)C1C(C)CC(=O)C2CCCC(OC(=S)n3ccnc3)C21.
What is the InChIKey of methyl 8-(imidazole-1-carbothioyloxy)-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate?
The InChIKey is GVLJXHPXDBXDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-10-8-12(20)11-4-3-5-13(15(11)14(10)16(21)22-2)23-17(24)19-7-6-18-9-19/h6-7,9-11,13-15H,3-5,8H2,1-2H3.
What are the key properties of methyl 8-(imidazole-1-carbothioyloxy)-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate?
methyl 8-(imidazole-1-carbothioyloxy)-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate has a molecular weight of 350.44 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(imidazole-1-carbothioyloxy)-2-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-naphthalene-1-carboxylate is sourced from PubChem (CID 102064488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).