O-ethyl (5,5,7'-trimethyl-2'-oxospiro[1,3-dioxane-2,9'-tricyclo[5.4.3.01,8]tetradecane]-6'-yl)sulfanylmethanethioate

C23H36O4S2 — CID 101231756

IUPACO-ethyl (5,5,7'-trimethyl-2'-oxospiro[1,3-dioxane-2,9'-tricyclo[5.4.3.01,8]tetradecane]-6'-yl)sulfanylmethanethioate
SMILESCCOC(=S)SC1CCCC(=O)C23CCCC1(C)C2C1(CC3)OCC(C)(C)CO1
InChIInChI=1S/C23H36O4S2/c1-5-25-19(28)29-17-9-6-8-16(24)22-11-7-10-21(17,4)18(22)23(13-12-22)26-14-20(2,3)15-27-23/h17-18H,5-15H2,1-4H3
InChIKeyXBNYPUBLWZTAIS-UHFFFAOYSA-N
MW440.67 g/mol
LogP5.52
Rot. Bonds2

About O-ethyl (5,5,7'-trimethyl-2'-oxospiro[1,3-dioxane-2,9'-tricyclo[5.4.3.01,8]tetradecane]-6'-yl)sulfanylmethanethioate

O-ethyl (5,5,7'-trimethyl-2'-oxospiro[1,3-dioxane-2,9'-tricyclo[5.4.3.01,8]tetradecane]-6'-yl)sulfanylmethanethioate (PubChem CID 101231756) has the molecular formula C23H36O4S2 and a molecular weight of 440.67 g/mol. Its IUPAC name is O-ethyl (5,5,7'-trimethyl-2'-oxospiro[1,3-dioxane-2,9'-tricyclo[5.4.3.01,8]tetradecane]-6'-yl)sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl (5,5,7'-trimethyl-2'-oxospiro[1,3-dioxane-2,9'-tricyclo[5.4.3.01,8]tetradecane]-6'-yl)sulfanylmethanethioate
PubChem CID101231756
Molecular FormulaC23H36O4S2
Molecular Weight440.67 g/mol
Exact Mass440.21
IUPAC NameO-ethyl (5,5,7'-trimethyl-2'-oxospiro[1,3-dioxane-2,9'-tricyclo[5.4.3.01,8]tetradecane]-6'-yl)sulfanylmethanethioate
SMILESCCOC(=S)SC1CCCC(=O)C23CCCC1(C)C2C1(CC3)OCC(C)(C)CO1
InChIInChI=1S/C23H36O4S2/c1-5-25-19(28)29-17-9-6-8-16(24)22-11-7-10-21(17,4)18(22)23(13-12-22)26-14-20(2,3)15-27-23/h17-18H,5-15H2,1-4H3
InChIKeyXBNYPUBLWZTAIS-UHFFFAOYSA-N
XLogP5.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 O-ethyl (5,5,7'-trimethyl-2'-oxospiro[1,3-dioxane-2,9'-tricyclo[5.4.3.01,8]tetradecane]-6'-yl)sulfanylmethanethioate?
The IUPAC name of O-ethyl (5,5,7'-trimethyl-2'-oxospiro[1,3-dioxane-2,9'-tricyclo[5.4.3.01,8]tetradecane]-6'-yl)sulfanylmethanethioate (CID 101231756) is O-ethyl (5,5,7'-trimethyl-2'-oxospiro[1,3-dioxane-2,9'-tricyclo[5.4.3.01,8]tetradecane]-6'-yl)sulfanylmethanethioate.
What is the SMILES notation for O-ethyl (5,5,7'-trimethyl-2'-oxospiro[1,3-dioxane-2,9'-tricyclo[5.4.3.01,8]tetradecane]-6'-yl)sulfanylmethanethioate?
The canonical SMILES for O-ethyl (5,5,7'-trimethyl-2'-oxospiro[1,3-dioxane-2,9'-tricyclo[5.4.3.01,8]tetradecane]-6'-yl)sulfanylmethanethioate is CCOC(=S)SC1CCCC(=O)C23CCCC1(C)C2C1(CC3)OCC(C)(C)CO1.
What is the InChIKey of O-ethyl (5,5,7'-trimethyl-2'-oxospiro[1,3-dioxane-2,9'-tricyclo[5.4.3.01,8]tetradecane]-6'-yl)sulfanylmethanethioate?
The InChIKey is XBNYPUBLWZTAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4S2/c1-5-25-19(28)29-17-9-6-8-16(24)22-11-7-10-21(17,4)18(22)23(13-12-22)26-14-20(2,3)15-27-23/h17-18H,5-15H2,1-4H3.
What are the key properties of O-ethyl (5,5,7'-trimethyl-2'-oxospiro[1,3-dioxane-2,9'-tricyclo[5.4.3.01,8]tetradecane]-6'-yl)sulfanylmethanethioate?
O-ethyl (5,5,7'-trimethyl-2'-oxospiro[1,3-dioxane-2,9'-tricyclo[5.4.3.01,8]tetradecane]-6'-yl)sulfanylmethanethioate has a molecular weight of 440.67 g/mol, XLogP of 5.52, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl (5,5,7'-trimethyl-2'-oxospiro[1,3-dioxane-2,9'-tricyclo[5.4.3.01,8]tetradecane]-6'-yl)sulfanylmethanethioate is sourced from PubChem (CID 101231756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).