5',5'-dimethylspiro[1,3-dithiolane-2,7'-6H-thieno[3,2-b]pyran]

C11H14OS3 — CID 10199065

IUPAC5',5'-dimethylspiro[1,3-dithiolane-2,7'-6H-thieno[3,2-b]pyran]
SMILESCC1(C)CC2(SCCS2)c2sccc2O1
InChIInChI=1S/C11H14OS3/c1-10(2)7-11(14-5-6-15-11)9-8(12-10)3-4-13-9/h3-4H,5-7H2,1-2H3
InChIKeyBVVSLLDIGJJVFW-UHFFFAOYSA-N
MW258.43 g/mol
LogP3.94
Rot. Bonds

About 5',5'-dimethylspiro[1,3-dithiolane-2,7'-6H-thieno[3,2-b]pyran]

5',5'-dimethylspiro[1,3-dithiolane-2,7'-6H-thieno[3,2-b]pyran] (PubChem CID 10199065) has the molecular formula C11H14OS3 and a molecular weight of 258.43 g/mol. Its IUPAC name is 5',5'-dimethylspiro[1,3-dithiolane-2,7'-6H-thieno[3,2-b]pyran].

Molecular Properties

Compound Name5',5'-dimethylspiro[1,3-dithiolane-2,7'-6H-thieno[3,2-b]pyran]
PubChem CID10199065
Molecular FormulaC11H14OS3
Molecular Weight258.43 g/mol
Exact Mass258.02
IUPAC Name5',5'-dimethylspiro[1,3-dithiolane-2,7'-6H-thieno[3,2-b]pyran]
SMILESCC1(C)CC2(SCCS2)c2sccc2O1
InChIInChI=1S/C11H14OS3/c1-10(2)7-11(14-5-6-15-11)9-8(12-10)3-4-13-9/h3-4H,5-7H2,1-2H3
InChIKeyBVVSLLDIGJJVFW-UHFFFAOYSA-N
XLogP3.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5',5'-dimethylspiro[1,3-dithiolane-2,7'-6H-thieno[3,2-b]pyran]?
The IUPAC name of 5',5'-dimethylspiro[1,3-dithiolane-2,7'-6H-thieno[3,2-b]pyran] (CID 10199065) is 5',5'-dimethylspiro[1,3-dithiolane-2,7'-6H-thieno[3,2-b]pyran].
What is the SMILES notation for 5',5'-dimethylspiro[1,3-dithiolane-2,7'-6H-thieno[3,2-b]pyran]?
The canonical SMILES for 5',5'-dimethylspiro[1,3-dithiolane-2,7'-6H-thieno[3,2-b]pyran] is CC1(C)CC2(SCCS2)c2sccc2O1.
What is the InChIKey of 5',5'-dimethylspiro[1,3-dithiolane-2,7'-6H-thieno[3,2-b]pyran]?
The InChIKey is BVVSLLDIGJJVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS3/c1-10(2)7-11(14-5-6-15-11)9-8(12-10)3-4-13-9/h3-4H,5-7H2,1-2H3.
What are the key properties of 5',5'-dimethylspiro[1,3-dithiolane-2,7'-6H-thieno[3,2-b]pyran]?
5',5'-dimethylspiro[1,3-dithiolane-2,7'-6H-thieno[3,2-b]pyran] has a molecular weight of 258.43 g/mol, XLogP of 3.94, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5',5'-dimethylspiro[1,3-dithiolane-2,7'-6H-thieno[3,2-b]pyran] is sourced from PubChem (CID 10199065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).