2-(7-propylspiro[3.5]nonan-2-ylidene)-1,3-dithiane

C16H26S2 — CID 58596251

IUPAC2-(7-propylspiro[3.5]nonan-2-ylidene)-1,3-dithiane
SMILESCCCC1CCC2(CC1)CC(=C1SCCCS1)C2
InChIInChI=1S/C16H26S2/c1-2-4-13-5-7-16(8-6-13)11-14(12-16)15-17-9-3-10-18-15/h13H,2-12H2,1H3
InChIKeyUUWTUJRGZYWVDC-UHFFFAOYSA-N
MW282.52 g/mol
LogP5.84
Rot. Bonds2

About 2-(7-propylspiro[3.5]nonan-2-ylidene)-1,3-dithiane

2-(7-propylspiro[3.5]nonan-2-ylidene)-1,3-dithiane (PubChem CID 58596251) has the molecular formula C16H26S2 and a molecular weight of 282.52 g/mol. Its IUPAC name is 2-(7-propylspiro[3.5]nonan-2-ylidene)-1,3-dithiane.

Molecular Properties

Compound Name2-(7-propylspiro[3.5]nonan-2-ylidene)-1,3-dithiane
PubChem CID58596251
Molecular FormulaC16H26S2
Molecular Weight282.52 g/mol
Exact Mass282.15
IUPAC Name2-(7-propylspiro[3.5]nonan-2-ylidene)-1,3-dithiane
SMILESCCCC1CCC2(CC1)CC(=C1SCCCS1)C2
InChIInChI=1S/C16H26S2/c1-2-4-13-5-7-16(8-6-13)11-14(12-16)15-17-9-3-10-18-15/h13H,2-12H2,1H3
InChIKeyUUWTUJRGZYWVDC-UHFFFAOYSA-N
XLogP5.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.52
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(7-propylspiro[3.5]nonan-2-ylidene)-1,3-dithiane?
The IUPAC name of 2-(7-propylspiro[3.5]nonan-2-ylidene)-1,3-dithiane (CID 58596251) is 2-(7-propylspiro[3.5]nonan-2-ylidene)-1,3-dithiane.
What is the SMILES notation for 2-(7-propylspiro[3.5]nonan-2-ylidene)-1,3-dithiane?
The canonical SMILES for 2-(7-propylspiro[3.5]nonan-2-ylidene)-1,3-dithiane is CCCC1CCC2(CC1)CC(=C1SCCCS1)C2.
What is the InChIKey of 2-(7-propylspiro[3.5]nonan-2-ylidene)-1,3-dithiane?
The InChIKey is UUWTUJRGZYWVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26S2/c1-2-4-13-5-7-16(8-6-13)11-14(12-16)15-17-9-3-10-18-15/h13H,2-12H2,1H3.
What are the key properties of 2-(7-propylspiro[3.5]nonan-2-ylidene)-1,3-dithiane?
2-(7-propylspiro[3.5]nonan-2-ylidene)-1,3-dithiane has a molecular weight of 282.52 g/mol, XLogP of 5.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-propylspiro[3.5]nonan-2-ylidene)-1,3-dithiane is sourced from PubChem (CID 58596251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).