1'-(1,3-dithian-2-yl)spiro[1,3-dithiane-2,3'-3a,4,5,6-tetrahydroindole]-2'-one

C15H21NOS4 — CID 11152591

IUPAC1'-(1,3-dithian-2-yl)spiro[1,3-dithiane-2,3'-3a,4,5,6-tetrahydroindole]-2'-one
SMILESO=C1N(C2SCCCS2)C2=CCCCC2C12SCCCS2
InChIInChI=1S/C15H21NOS4/c17-13-15(20-9-4-10-21-15)11-5-1-2-6-12(11)16(13)14-18-7-3-8-19-14/h6,11,14H,1-5,7-10H2
InChIKeyNYHNKTXHQRAAFK-UHFFFAOYSA-N
MW359.61 g/mol
LogP4.23
Rot. Bonds1

About 1'-(1,3-dithian-2-yl)spiro[1,3-dithiane-2,3'-3a,4,5,6-tetrahydroindole]-2'-one

1'-(1,3-dithian-2-yl)spiro[1,3-dithiane-2,3'-3a,4,5,6-tetrahydroindole]-2'-one (PubChem CID 11152591) has the molecular formula C15H21NOS4 and a molecular weight of 359.61 g/mol. Its IUPAC name is 1'-(1,3-dithian-2-yl)spiro[1,3-dithiane-2,3'-3a,4,5,6-tetrahydroindole]-2'-one.

Molecular Properties

Compound Name1'-(1,3-dithian-2-yl)spiro[1,3-dithiane-2,3'-3a,4,5,6-tetrahydroindole]-2'-one
PubChem CID11152591
Molecular FormulaC15H21NOS4
Molecular Weight359.61 g/mol
Exact Mass359.05
IUPAC Name1'-(1,3-dithian-2-yl)spiro[1,3-dithiane-2,3'-3a,4,5,6-tetrahydroindole]-2'-one
SMILESO=C1N(C2SCCCS2)C2=CCCCC2C12SCCCS2
InChIInChI=1S/C15H21NOS4/c17-13-15(20-9-4-10-21-15)11-5-1-2-6-12(11)16(13)14-18-7-3-8-19-14/h6,11,14H,1-5,7-10H2
InChIKeyNYHNKTXHQRAAFK-UHFFFAOYSA-N
XLogP4.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.61
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-(1,3-dithian-2-yl)spiro[1,3-dithiane-2,3'-3a,4,5,6-tetrahydroindole]-2'-one?
The IUPAC name of 1'-(1,3-dithian-2-yl)spiro[1,3-dithiane-2,3'-3a,4,5,6-tetrahydroindole]-2'-one (CID 11152591) is 1'-(1,3-dithian-2-yl)spiro[1,3-dithiane-2,3'-3a,4,5,6-tetrahydroindole]-2'-one.
What is the SMILES notation for 1'-(1,3-dithian-2-yl)spiro[1,3-dithiane-2,3'-3a,4,5,6-tetrahydroindole]-2'-one?
The canonical SMILES for 1'-(1,3-dithian-2-yl)spiro[1,3-dithiane-2,3'-3a,4,5,6-tetrahydroindole]-2'-one is O=C1N(C2SCCCS2)C2=CCCCC2C12SCCCS2.
What is the InChIKey of 1'-(1,3-dithian-2-yl)spiro[1,3-dithiane-2,3'-3a,4,5,6-tetrahydroindole]-2'-one?
The InChIKey is NYHNKTXHQRAAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS4/c17-13-15(20-9-4-10-21-15)11-5-1-2-6-12(11)16(13)14-18-7-3-8-19-14/h6,11,14H,1-5,7-10H2.
What are the key properties of 1'-(1,3-dithian-2-yl)spiro[1,3-dithiane-2,3'-3a,4,5,6-tetrahydroindole]-2'-one?
1'-(1,3-dithian-2-yl)spiro[1,3-dithiane-2,3'-3a,4,5,6-tetrahydroindole]-2'-one has a molecular weight of 359.61 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1,3-dithian-2-yl)spiro[1,3-dithiane-2,3'-3a,4,5,6-tetrahydroindole]-2'-one is sourced from PubChem (CID 11152591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).