3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide

C12H15NO2S2 — CID 18832161

IUPAC3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
SMILESCc1c(C(N)=O)oc2c1C1(CCC2)SCCS1
InChIInChI=1S/C12H15NO2S2/c1-7-9-8(15-10(7)11(13)14)3-2-4-12(9)16-5-6-17-12/h2-6H2,1H3,(H2,13,14)
InChIKeyOBRJOECQQAOJBW-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.66
Rot. Bonds1

About 3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide

3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide (PubChem CID 18832161) has the molecular formula C12H15NO2S2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide.

Molecular Properties

Compound Name3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
PubChem CID18832161
Molecular FormulaC12H15NO2S2
Molecular Weight269.39 g/mol
Exact Mass269.05
IUPAC Name3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
SMILESCc1c(C(N)=O)oc2c1C1(CCC2)SCCS1
InChIInChI=1S/C12H15NO2S2/c1-7-9-8(15-10(7)11(13)14)3-2-4-12(9)16-5-6-17-12/h2-6H2,1H3,(H2,13,14)
InChIKeyOBRJOECQQAOJBW-UHFFFAOYSA-N
XLogP2.66
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
The IUPAC name of 3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide (CID 18832161) is 3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide.
What is the SMILES notation for 3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
The canonical SMILES for 3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide is Cc1c(C(N)=O)oc2c1C1(CCC2)SCCS1.
What is the InChIKey of 3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
The InChIKey is OBRJOECQQAOJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S2/c1-7-9-8(15-10(7)11(13)14)3-2-4-12(9)16-5-6-17-12/h2-6H2,1H3,(H2,13,14).
What are the key properties of 3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide has a molecular weight of 269.39 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide is sourced from PubChem (CID 18832161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).