2'-phenylspiro[1,3-dioxolane-2,8'-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraene] 2'-oxide

C17H13O3PS2 — CID 130429314

IUPAC2'-phenylspiro[1,3-dioxolane-2,8'-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraene] 2'-oxide
SMILESO=P1(c2ccccc2)c2ccsc2C2(OCCO2)c2sccc21
InChIInChI=1S/C17H13O3PS2/c18-21(12-4-2-1-3-5-12)13-6-10-22-15(13)17(19-8-9-20-17)16-14(21)7-11-23-16/h1-7,10-11H,8-9H2
InChIKeyIHTWPXUXTMFDFY-UHFFFAOYSA-N
MW360.40 g/mol
LogP3.01
Rot. Bonds1

About 2'-phenylspiro[1,3-dioxolane-2,8'-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraene] 2'-oxide

2'-phenylspiro[1,3-dioxolane-2,8'-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraene] 2'-oxide (PubChem CID 130429314) has the molecular formula C17H13O3PS2 and a molecular weight of 360.40 g/mol. Its IUPAC name is 2'-phenylspiro[1,3-dioxolane-2,8'-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraene] 2'-oxide.

Molecular Properties

Compound Name2'-phenylspiro[1,3-dioxolane-2,8'-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraene] 2'-oxide
PubChem CID130429314
Molecular FormulaC17H13O3PS2
Molecular Weight360.40 g/mol
Exact Mass360.00
IUPAC Name2'-phenylspiro[1,3-dioxolane-2,8'-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraene] 2'-oxide
SMILESO=P1(c2ccccc2)c2ccsc2C2(OCCO2)c2sccc21
InChIInChI=1S/C17H13O3PS2/c18-21(12-4-2-1-3-5-12)13-6-10-22-15(13)17(19-8-9-20-17)16-14(21)7-11-23-16/h1-7,10-11H,8-9H2
InChIKeyIHTWPXUXTMFDFY-UHFFFAOYSA-N
XLogP3.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2'-phenylspiro[1,3-dioxolane-2,8'-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraene] 2'-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2'-phenylspiro[1,3-dioxolane-2,8'-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraene] 2'-oxide?
The IUPAC name of 2'-phenylspiro[1,3-dioxolane-2,8'-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraene] 2'-oxide (CID 130429314) is 2'-phenylspiro[1,3-dioxolane-2,8'-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraene] 2'-oxide.
What is the SMILES notation for 2'-phenylspiro[1,3-dioxolane-2,8'-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraene] 2'-oxide?
The canonical SMILES for 2'-phenylspiro[1,3-dioxolane-2,8'-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraene] 2'-oxide is O=P1(c2ccccc2)c2ccsc2C2(OCCO2)c2sccc21.
What is the InChIKey of 2'-phenylspiro[1,3-dioxolane-2,8'-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraene] 2'-oxide?
The InChIKey is IHTWPXUXTMFDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13O3PS2/c18-21(12-4-2-1-3-5-12)13-6-10-22-15(13)17(19-8-9-20-17)16-14(21)7-11-23-16/h1-7,10-11H,8-9H2.
What are the key properties of 2'-phenylspiro[1,3-dioxolane-2,8'-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraene] 2'-oxide?
2'-phenylspiro[1,3-dioxolane-2,8'-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraene] 2'-oxide has a molecular weight of 360.40 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-phenylspiro[1,3-dioxolane-2,8'-6,10-dithia-2λ5-phosphatricyclo[7.3.0.03,7]dodeca-1(9),3(7),4,11-tetraene] 2'-oxide is sourced from PubChem (CID 130429314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).