methyl 1'-methylspiro[1,3-dithiolane-2,9'-fluorene]-3'-carboxylate

C18H16O2S2 — CID 169198111

IUPACmethyl 1'-methylspiro[1,3-dithiolane-2,9'-fluorene]-3'-carboxylate
SMILESCOC(=O)c1cc(C)c2c(c1)-c1ccccc1C21SCCS1
InChIInChI=1S/C18H16O2S2/c1-11-9-12(17(19)20-2)10-14-13-5-3-4-6-15(13)18(16(11)14)21-7-8-22-18/h3-6,9-10H,7-8H2,1-2H3
InChIKeySIOHFZDMSARWPZ-UHFFFAOYSA-N
MW328.46 g/mol
LogP4.44
Rot. Bonds1

About methyl 1'-methylspiro[1,3-dithiolane-2,9'-fluorene]-3'-carboxylate

methyl 1'-methylspiro[1,3-dithiolane-2,9'-fluorene]-3'-carboxylate (PubChem CID 169198111) has the molecular formula C18H16O2S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is methyl 1'-methylspiro[1,3-dithiolane-2,9'-fluorene]-3'-carboxylate.

Molecular Properties

Compound Namemethyl 1'-methylspiro[1,3-dithiolane-2,9'-fluorene]-3'-carboxylate
PubChem CID169198111
Molecular FormulaC18H16O2S2
Molecular Weight328.46 g/mol
Exact Mass328.06
IUPAC Namemethyl 1'-methylspiro[1,3-dithiolane-2,9'-fluorene]-3'-carboxylate
SMILESCOC(=O)c1cc(C)c2c(c1)-c1ccccc1C21SCCS1
InChIInChI=1S/C18H16O2S2/c1-11-9-12(17(19)20-2)10-14-13-5-3-4-6-15(13)18(16(11)14)21-7-8-22-18/h3-6,9-10H,7-8H2,1-2H3
InChIKeySIOHFZDMSARWPZ-UHFFFAOYSA-N
XLogP4.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1'-methylspiro[1,3-dithiolane-2,9'-fluorene]-3'-carboxylate?
The IUPAC name of methyl 1'-methylspiro[1,3-dithiolane-2,9'-fluorene]-3'-carboxylate (CID 169198111) is methyl 1'-methylspiro[1,3-dithiolane-2,9'-fluorene]-3'-carboxylate.
What is the SMILES notation for methyl 1'-methylspiro[1,3-dithiolane-2,9'-fluorene]-3'-carboxylate?
The canonical SMILES for methyl 1'-methylspiro[1,3-dithiolane-2,9'-fluorene]-3'-carboxylate is COC(=O)c1cc(C)c2c(c1)-c1ccccc1C21SCCS1.
What is the InChIKey of methyl 1'-methylspiro[1,3-dithiolane-2,9'-fluorene]-3'-carboxylate?
The InChIKey is SIOHFZDMSARWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O2S2/c1-11-9-12(17(19)20-2)10-14-13-5-3-4-6-15(13)18(16(11)14)21-7-8-22-18/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of methyl 1'-methylspiro[1,3-dithiolane-2,9'-fluorene]-3'-carboxylate?
methyl 1'-methylspiro[1,3-dithiolane-2,9'-fluorene]-3'-carboxylate has a molecular weight of 328.46 g/mol, XLogP of 4.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1'-methylspiro[1,3-dithiolane-2,9'-fluorene]-3'-carboxylate is sourced from PubChem (CID 169198111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).