3,4-dihydrochromen-2-one;spiro[1,3-dithiolane-2,2'-3,4-dihydrochromene]

C20H20O3S2 — CID 160956069

IUPAC3,4-dihydrochromen-2-one;spiro[1,3-dithiolane-2,2'-3,4-dihydrochromene]
SMILESO=C1CCc2ccccc2O1.c1ccc2c(c1)CCC1(O2)SCCS1
InChIInChI=1S/C11H12OS2.C9H8O2/c1-2-4-10-9(3-1)5-6-11(12-10)13-7-8-14-11;10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-8H2;1-4H,5-6H2
InChIKeySWKBSPACZMEIED-UHFFFAOYSA-N
MW372.51 g/mol
LogP4.68
Rot. Bonds

About 3,4-dihydrochromen-2-one;spiro[1,3-dithiolane-2,2'-3,4-dihydrochromene]

3,4-dihydrochromen-2-one;spiro[1,3-dithiolane-2,2'-3,4-dihydrochromene] (PubChem CID 160956069) has the molecular formula C20H20O3S2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 3,4-dihydrochromen-2-one;spiro[1,3-dithiolane-2,2'-3,4-dihydrochromene].

Molecular Properties

Compound Name3,4-dihydrochromen-2-one;spiro[1,3-dithiolane-2,2'-3,4-dihydrochromene]
PubChem CID160956069
Molecular FormulaC20H20O3S2
Molecular Weight372.51 g/mol
Exact Mass372.09
IUPAC Name3,4-dihydrochromen-2-one;spiro[1,3-dithiolane-2,2'-3,4-dihydrochromene]
SMILESO=C1CCc2ccccc2O1.c1ccc2c(c1)CCC1(O2)SCCS1
InChIInChI=1S/C11H12OS2.C9H8O2/c1-2-4-10-9(3-1)5-6-11(12-10)13-7-8-14-11;10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-8H2;1-4H,5-6H2
InChIKeySWKBSPACZMEIED-UHFFFAOYSA-N
XLogP4.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

spiro[1,3-dithiane-2,2'-3H-1-benzofuran]
CID 59130031
4,5,6,8-tetrahydro-3H-1-benzoxecine-2,7-dione
CID 544264
2,2-difluoro-3,4-dihydrochromene
CID 14418574
2,17-dioxatricyclo[24.4.0.011,16]triaconta-1(30),8,11,13,15,23,26,28-octaene-3,18-dione
CID 123657286
3,4-dihydrochromene-2,2-dicarboxylic acid
CID 67576895
spiro[1,3-dithiolane-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]
CID 23270639
(12E)-2,10,15-trioxatricyclo[17.4.0.04,9]tricosa-1(23),4,6,8,12,19,21-heptaene-3,16-dione
CID 24828675
3H-1-benzofuran-2-one;phosphorous acid
CID 161350819
3,4,6,7-tetrahydropyrano[3,2-g]chromene-2,8-dione
CID 612770
(7Z)-2,13-dioxabicyclo[12.4.0]octadeca-1(18),7,14,16-tetraene-3,12-dione
CID 11832593
spiro[1H-indole-3,2'-3,4-dihydrochromene]-2-one
CID 166063555
2-(4-hydroxyphenyl)-3,4-dihydrochromen-2-ol
CID 174539962

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydrochromen-2-one;spiro[1,3-dithiolane-2,2'-3,4-dihydrochromene]?
The IUPAC name of 3,4-dihydrochromen-2-one;spiro[1,3-dithiolane-2,2'-3,4-dihydrochromene] (CID 160956069) is 3,4-dihydrochromen-2-one;spiro[1,3-dithiolane-2,2'-3,4-dihydrochromene].
What is the SMILES notation for 3,4-dihydrochromen-2-one;spiro[1,3-dithiolane-2,2'-3,4-dihydrochromene]?
The canonical SMILES for 3,4-dihydrochromen-2-one;spiro[1,3-dithiolane-2,2'-3,4-dihydrochromene] is O=C1CCc2ccccc2O1.c1ccc2c(c1)CCC1(O2)SCCS1.
What is the InChIKey of 3,4-dihydrochromen-2-one;spiro[1,3-dithiolane-2,2'-3,4-dihydrochromene]?
The InChIKey is SWKBSPACZMEIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS2.C9H8O2/c1-2-4-10-9(3-1)5-6-11(12-10)13-7-8-14-11;10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-8H2;1-4H,5-6H2.
What are the key properties of 3,4-dihydrochromen-2-one;spiro[1,3-dithiolane-2,2'-3,4-dihydrochromene]?
3,4-dihydrochromen-2-one;spiro[1,3-dithiolane-2,2'-3,4-dihydrochromene] has a molecular weight of 372.51 g/mol, XLogP of 4.68, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydrochromen-2-one;spiro[1,3-dithiolane-2,2'-3,4-dihydrochromene] is sourced from PubChem (CID 160956069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).