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

C19H27NO2S2 — CID 18832089

IUPAC(2-ethylpiperidin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone
SMILESCCC1CCCCN1C(=O)c1oc2c(c1C)C1(CCC2)SCCS1
InChIInChI=1S/C19H27NO2S2/c1-3-14-7-4-5-10-20(14)18(21)17-13(2)16-15(22-17)8-6-9-19(16)23-11-12-24-19/h14H,3-12H2,1-2H3
InChIKeySCSMPFNSAGETNJ-UHFFFAOYSA-N
MW365.56 g/mol
LogP4.96
Rot. Bonds2

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

(2-ethylpiperidin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone (PubChem CID 18832089) has the molecular formula C19H27NO2S2 and a molecular weight of 365.56 g/mol. Its IUPAC name is (2-ethylpiperidin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone.

Molecular Properties

Compound Name(2-ethylpiperidin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone
PubChem CID18832089
Molecular FormulaC19H27NO2S2
Molecular Weight365.56 g/mol
Exact Mass365.15
IUPAC Name(2-ethylpiperidin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone
SMILESCCC1CCCCN1C(=O)c1oc2c(c1C)C1(CCC2)SCCS1
InChIInChI=1S/C19H27NO2S2/c1-3-14-7-4-5-10-20(14)18(21)17-13(2)16-15(22-17)8-6-9-19(16)23-11-12-24-19/h14H,3-12H2,1-2H3
InChIKeySCSMPFNSAGETNJ-UHFFFAOYSA-N
XLogP4.96
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.56
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-ethylpiperidin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone?
The IUPAC name of (2-ethylpiperidin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone (CID 18832089) is (2-ethylpiperidin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone.
What is the SMILES notation for (2-ethylpiperidin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone?
The canonical SMILES for (2-ethylpiperidin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone is CCC1CCCCN1C(=O)c1oc2c(c1C)C1(CCC2)SCCS1.
What is the InChIKey of (2-ethylpiperidin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone?
The InChIKey is SCSMPFNSAGETNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2S2/c1-3-14-7-4-5-10-20(14)18(21)17-13(2)16-15(22-17)8-6-9-19(16)23-11-12-24-19/h14H,3-12H2,1-2H3.
What are the key properties of (2-ethylpiperidin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone?
(2-ethylpiperidin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone has a molecular weight of 365.56 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylpiperidin-1-yl)-(3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-yl)methanone is sourced from PubChem (CID 18832089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).