spiro[1,3-dithiane-2,2'-3H-1-benzofuran]

C11H12OS2 — CID 59130031

IUPACspiro[1,3-dithiane-2,2'-3H-1-benzofuran]
SMILESc1ccc2c(c1)CC1(O2)SCCCS1
InChIInChI=1S/C11H12OS2/c1-2-5-10-9(4-1)8-11(12-10)13-6-3-7-14-11/h1-2,4-5H,3,6-8H2
InChIKeyUVDKRFKOPWWIKA-UHFFFAOYSA-N
MW224.35 g/mol
LogP3.15
Rot. Bonds

About spiro[1,3-dithiane-2,2'-3H-1-benzofuran]

spiro[1,3-dithiane-2,2'-3H-1-benzofuran] (PubChem CID 59130031) has the molecular formula C11H12OS2 and a molecular weight of 224.35 g/mol. Its IUPAC name is spiro[1,3-dithiane-2,2'-3H-1-benzofuran].

Molecular Properties

Compound Namespiro[1,3-dithiane-2,2'-3H-1-benzofuran]
PubChem CID59130031
Molecular FormulaC11H12OS2
Molecular Weight224.35 g/mol
Exact Mass224.03
IUPAC Namespiro[1,3-dithiane-2,2'-3H-1-benzofuran]
SMILESc1ccc2c(c1)CC1(O2)SCCCS1
InChIInChI=1S/C11H12OS2/c1-2-5-10-9(4-1)8-11(12-10)13-6-3-7-14-11/h1-2,4-5H,3,6-8H2
InChIKeyUVDKRFKOPWWIKA-UHFFFAOYSA-N
XLogP3.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of spiro[1,3-dithiane-2,2'-3H-1-benzofuran]?
The IUPAC name of spiro[1,3-dithiane-2,2'-3H-1-benzofuran] (CID 59130031) is spiro[1,3-dithiane-2,2'-3H-1-benzofuran].
What is the SMILES notation for spiro[1,3-dithiane-2,2'-3H-1-benzofuran]?
The canonical SMILES for spiro[1,3-dithiane-2,2'-3H-1-benzofuran] is c1ccc2c(c1)CC1(O2)SCCCS1.
What is the InChIKey of spiro[1,3-dithiane-2,2'-3H-1-benzofuran]?
The InChIKey is UVDKRFKOPWWIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS2/c1-2-5-10-9(4-1)8-11(12-10)13-6-3-7-14-11/h1-2,4-5H,3,6-8H2.
What are the key properties of spiro[1,3-dithiane-2,2'-3H-1-benzofuran]?
spiro[1,3-dithiane-2,2'-3H-1-benzofuran] has a molecular weight of 224.35 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,3-dithiane-2,2'-3H-1-benzofuran] is sourced from PubChem (CID 59130031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).