spiro[1,3-dithiolane-2,9'-2-thiatricyclo[6.3.1.04,12]dodeca-4,7-diene]

C13H16S3 — CID 10378359

IUPACspiro[1,3-dithiolane-2,9'-2-thiatricyclo[6.3.1.04,12]dodeca-4,7-diene]
SMILESC1=C2CSC3CCC4(SCCS4)C(=CC1)C23
InChIInChI=1S/C13H16S3/c1-2-9-8-14-11-4-5-13(15-6-7-16-13)10(3-1)12(9)11/h2-3,11-12H,1,4-8H2
InChIKeyZTFNMXBKIVDKLM-UHFFFAOYSA-N
MW268.47 g/mol
LogP3.94
Rot. Bonds

About spiro[1,3-dithiolane-2,9'-2-thiatricyclo[6.3.1.04,12]dodeca-4,7-diene]

spiro[1,3-dithiolane-2,9'-2-thiatricyclo[6.3.1.04,12]dodeca-4,7-diene] (PubChem CID 10378359) has the molecular formula C13H16S3 and a molecular weight of 268.47 g/mol. Its IUPAC name is spiro[1,3-dithiolane-2,9'-2-thiatricyclo[6.3.1.04,12]dodeca-4,7-diene].

Molecular Properties

Compound Namespiro[1,3-dithiolane-2,9'-2-thiatricyclo[6.3.1.04,12]dodeca-4,7-diene]
PubChem CID10378359
Molecular FormulaC13H16S3
Molecular Weight268.47 g/mol
Exact Mass268.04
IUPAC Namespiro[1,3-dithiolane-2,9'-2-thiatricyclo[6.3.1.04,12]dodeca-4,7-diene]
SMILESC1=C2CSC3CCC4(SCCS4)C(=CC1)C23
InChIInChI=1S/C13H16S3/c1-2-9-8-14-11-4-5-13(15-6-7-16-13)10(3-1)12(9)11/h2-3,11-12H,1,4-8H2
InChIKeyZTFNMXBKIVDKLM-UHFFFAOYSA-N
XLogP3.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.47
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of spiro[1,3-dithiolane-2,9'-2-thiatricyclo[6.3.1.04,12]dodeca-4,7-diene]?
The IUPAC name of spiro[1,3-dithiolane-2,9'-2-thiatricyclo[6.3.1.04,12]dodeca-4,7-diene] (CID 10378359) is spiro[1,3-dithiolane-2,9'-2-thiatricyclo[6.3.1.04,12]dodeca-4,7-diene].
What is the SMILES notation for spiro[1,3-dithiolane-2,9'-2-thiatricyclo[6.3.1.04,12]dodeca-4,7-diene]?
The canonical SMILES for spiro[1,3-dithiolane-2,9'-2-thiatricyclo[6.3.1.04,12]dodeca-4,7-diene] is C1=C2CSC3CCC4(SCCS4)C(=CC1)C23.
What is the InChIKey of spiro[1,3-dithiolane-2,9'-2-thiatricyclo[6.3.1.04,12]dodeca-4,7-diene]?
The InChIKey is ZTFNMXBKIVDKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16S3/c1-2-9-8-14-11-4-5-13(15-6-7-16-13)10(3-1)12(9)11/h2-3,11-12H,1,4-8H2.
What are the key properties of spiro[1,3-dithiolane-2,9'-2-thiatricyclo[6.3.1.04,12]dodeca-4,7-diene]?
spiro[1,3-dithiolane-2,9'-2-thiatricyclo[6.3.1.04,12]dodeca-4,7-diene] has a molecular weight of 268.47 g/mol, XLogP of 3.94, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,3-dithiolane-2,9'-2-thiatricyclo[6.3.1.04,12]dodeca-4,7-diene] is sourced from PubChem (CID 10378359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).