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

C14H22S2 — CID 142902984

IUPAC2-(7-methylspiro[3.5]nonan-2-ylidene)-1,3-dithiane
SMILESCC1CCC2(CC1)CC(=C1SCCCS1)C2
InChIInChI=1S/C14H22S2/c1-11-3-5-14(6-4-11)9-12(10-14)13-15-7-2-8-16-13/h11H,2-10H2,1H3
InChIKeyFQAAQKFYXJGDLZ-UHFFFAOYSA-N
MW254.46 g/mol
LogP5.06
Rot. Bonds

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

2-(7-methylspiro[3.5]nonan-2-ylidene)-1,3-dithiane (PubChem CID 142902984) has the molecular formula C14H22S2 and a molecular weight of 254.46 g/mol. Its IUPAC name is 2-(7-methylspiro[3.5]nonan-2-ylidene)-1,3-dithiane.

Molecular Properties

Compound Name2-(7-methylspiro[3.5]nonan-2-ylidene)-1,3-dithiane
PubChem CID142902984
Molecular FormulaC14H22S2
Molecular Weight254.46 g/mol
Exact Mass254.12
IUPAC Name2-(7-methylspiro[3.5]nonan-2-ylidene)-1,3-dithiane
SMILESCC1CCC2(CC1)CC(=C1SCCCS1)C2
InChIInChI=1S/C14H22S2/c1-11-3-5-14(6-4-11)9-12(10-14)13-15-7-2-8-16-13/h11H,2-10H2,1H3
InChIKeyFQAAQKFYXJGDLZ-UHFFFAOYSA-N
XLogP5.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.46
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(7-methylspiro[3.5]nonan-2-ylidene)-1,3-dithiane?
The IUPAC name of 2-(7-methylspiro[3.5]nonan-2-ylidene)-1,3-dithiane (CID 142902984) is 2-(7-methylspiro[3.5]nonan-2-ylidene)-1,3-dithiane.
What is the SMILES notation for 2-(7-methylspiro[3.5]nonan-2-ylidene)-1,3-dithiane?
The canonical SMILES for 2-(7-methylspiro[3.5]nonan-2-ylidene)-1,3-dithiane is CC1CCC2(CC1)CC(=C1SCCCS1)C2.
What is the InChIKey of 2-(7-methylspiro[3.5]nonan-2-ylidene)-1,3-dithiane?
The InChIKey is FQAAQKFYXJGDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22S2/c1-11-3-5-14(6-4-11)9-12(10-14)13-15-7-2-8-16-13/h11H,2-10H2,1H3.
What are the key properties of 2-(7-methylspiro[3.5]nonan-2-ylidene)-1,3-dithiane?
2-(7-methylspiro[3.5]nonan-2-ylidene)-1,3-dithiane has a molecular weight of 254.46 g/mol, XLogP of 5.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methylspiro[3.5]nonan-2-ylidene)-1,3-dithiane is sourced from PubChem (CID 142902984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).