(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)-morpholin-4-ylmethanone

C16H21NO3S2 — CID 4975491

IUPAC(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)-morpholin-4-ylmethanone
SMILESCc1c(C(=O)N2CCOCC2)oc2c1C1(CCC2)SCCS1
InChIInChI=1S/C16H21NO3S2/c1-11-13-12(3-2-4-16(13)21-9-10-22-16)20-14(11)15(18)17-5-7-19-8-6-17/h2-10H2,1H3
InChIKeyHETPSBGMXBUEHL-UHFFFAOYSA-N
MW339.48 g/mol
LogP3.03
Rot. Bonds1

About (3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)-morpholin-4-ylmethanone

(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)-morpholin-4-ylmethanone (PubChem CID 4975491) has the molecular formula C16H21NO3S2 and a molecular weight of 339.48 g/mol. Its IUPAC name is (3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)-morpholin-4-ylmethanone.

Molecular Properties

Compound Name(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)-morpholin-4-ylmethanone
PubChem CID4975491
Molecular FormulaC16H21NO3S2
Molecular Weight339.48 g/mol
Exact Mass339.10
IUPAC Name(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)-morpholin-4-ylmethanone
SMILESCc1c(C(=O)N2CCOCC2)oc2c1C1(CCC2)SCCS1
InChIInChI=1S/C16H21NO3S2/c1-11-13-12(3-2-4-16(13)21-9-10-22-16)20-14(11)15(18)17-5-7-19-8-6-17/h2-10H2,1H3
InChIKeyHETPSBGMXBUEHL-UHFFFAOYSA-N
XLogP3.03
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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'-yl)-morpholin-4-ylmethanone?
The IUPAC name of (3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)-morpholin-4-ylmethanone (CID 4975491) is (3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)-morpholin-4-ylmethanone.
What is the SMILES notation for (3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)-morpholin-4-ylmethanone?
The canonical SMILES for (3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)-morpholin-4-ylmethanone is Cc1c(C(=O)N2CCOCC2)oc2c1C1(CCC2)SCCS1.
What is the InChIKey of (3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)-morpholin-4-ylmethanone?
The InChIKey is HETPSBGMXBUEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S2/c1-11-13-12(3-2-4-16(13)21-9-10-22-16)20-14(11)15(18)17-5-7-19-8-6-17/h2-10H2,1H3.
What are the key properties of (3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)-morpholin-4-ylmethanone?
(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)-morpholin-4-ylmethanone has a molecular weight of 339.48 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 5 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'-yl)-morpholin-4-ylmethanone is sourced from PubChem (CID 4975491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).