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

C12H16OS3 — CID 10221137

IUPAC5',5'-dimethylspiro[1,3-dithiane-2,7'-6H-thieno[3,2-b]pyran]
SMILESCC1(C)CC2(SCCCS2)c2sccc2O1
InChIInChI=1S/C12H16OS3/c1-11(2)8-12(15-5-3-6-16-12)10-9(13-11)4-7-14-10/h4,7H,3,5-6,8H2,1-2H3
InChIKeyMZFFQEOKBWOSIJ-UHFFFAOYSA-N
MW272.46 g/mol
LogP4.33
Rot. Bonds

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

5',5'-dimethylspiro[1,3-dithiane-2,7'-6H-thieno[3,2-b]pyran] (PubChem CID 10221137) has the molecular formula C12H16OS3 and a molecular weight of 272.46 g/mol. Its IUPAC name is 5',5'-dimethylspiro[1,3-dithiane-2,7'-6H-thieno[3,2-b]pyran].

Molecular Properties

Compound Name5',5'-dimethylspiro[1,3-dithiane-2,7'-6H-thieno[3,2-b]pyran]
PubChem CID10221137
Molecular FormulaC12H16OS3
Molecular Weight272.46 g/mol
Exact Mass272.04
IUPAC Name5',5'-dimethylspiro[1,3-dithiane-2,7'-6H-thieno[3,2-b]pyran]
SMILESCC1(C)CC2(SCCCS2)c2sccc2O1
InChIInChI=1S/C12H16OS3/c1-11(2)8-12(15-5-3-6-16-12)10-9(13-11)4-7-14-10/h4,7H,3,5-6,8H2,1-2H3
InChIKeyMZFFQEOKBWOSIJ-UHFFFAOYSA-N
XLogP4.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 54.33
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-dithiane-2,7'-6H-thieno[3,2-b]pyran]?
The IUPAC name of 5',5'-dimethylspiro[1,3-dithiane-2,7'-6H-thieno[3,2-b]pyran] (CID 10221137) is 5',5'-dimethylspiro[1,3-dithiane-2,7'-6H-thieno[3,2-b]pyran].
What is the SMILES notation for 5',5'-dimethylspiro[1,3-dithiane-2,7'-6H-thieno[3,2-b]pyran]?
The canonical SMILES for 5',5'-dimethylspiro[1,3-dithiane-2,7'-6H-thieno[3,2-b]pyran] is CC1(C)CC2(SCCCS2)c2sccc2O1.
What is the InChIKey of 5',5'-dimethylspiro[1,3-dithiane-2,7'-6H-thieno[3,2-b]pyran]?
The InChIKey is MZFFQEOKBWOSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS3/c1-11(2)8-12(15-5-3-6-16-12)10-9(13-11)4-7-14-10/h4,7H,3,5-6,8H2,1-2H3.
What are the key properties of 5',5'-dimethylspiro[1,3-dithiane-2,7'-6H-thieno[3,2-b]pyran]?
5',5'-dimethylspiro[1,3-dithiane-2,7'-6H-thieno[3,2-b]pyran] has a molecular weight of 272.46 g/mol, XLogP of 4.33, 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-dithiane-2,7'-6H-thieno[3,2-b]pyran] is sourced from PubChem (CID 10221137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).