(5,6-dimethyl-1,4-dithian-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanone

C16H26O2S2 — CID 103345007

IUPAC(5,6-dimethyl-1,4-dithian-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanone
SMILESCC1SCC(C(=O)C2CCOC3(CCCC3)C2)SC1C
InChIInChI=1S/C16H26O2S2/c1-11-12(2)20-14(10-19-11)15(17)13-5-8-18-16(9-13)6-3-4-7-16/h11-14H,3-10H2,1-2H3
InChIKeyKDRWXXKACFKOOT-UHFFFAOYSA-N
MW314.52 g/mol
LogP3.92
Rot. Bonds2

About (5,6-dimethyl-1,4-dithian-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanone

(5,6-dimethyl-1,4-dithian-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanone (PubChem CID 103345007) has the molecular formula C16H26O2S2 and a molecular weight of 314.52 g/mol. Its IUPAC name is (5,6-dimethyl-1,4-dithian-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanone.

Molecular Properties

Compound Name(5,6-dimethyl-1,4-dithian-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanone
PubChem CID103345007
Molecular FormulaC16H26O2S2
Molecular Weight314.52 g/mol
Exact Mass314.14
IUPAC Name(5,6-dimethyl-1,4-dithian-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanone
SMILESCC1SCC(C(=O)C2CCOC3(CCCC3)C2)SC1C
InChIInChI=1S/C16H26O2S2/c1-11-12(2)20-14(10-19-11)15(17)13-5-8-18-16(9-13)6-3-4-7-16/h11-14H,3-10H2,1-2H3
InChIKeyKDRWXXKACFKOOT-UHFFFAOYSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.52
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5,6-dimethyl-1,4-dithian-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanone?
The IUPAC name of (5,6-dimethyl-1,4-dithian-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanone (CID 103345007) is (5,6-dimethyl-1,4-dithian-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanone.
What is the SMILES notation for (5,6-dimethyl-1,4-dithian-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanone?
The canonical SMILES for (5,6-dimethyl-1,4-dithian-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanone is CC1SCC(C(=O)C2CCOC3(CCCC3)C2)SC1C.
What is the InChIKey of (5,6-dimethyl-1,4-dithian-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanone?
The InChIKey is KDRWXXKACFKOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2S2/c1-11-12(2)20-14(10-19-11)15(17)13-5-8-18-16(9-13)6-3-4-7-16/h11-14H,3-10H2,1-2H3.
What are the key properties of (5,6-dimethyl-1,4-dithian-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanone?
(5,6-dimethyl-1,4-dithian-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanone has a molecular weight of 314.52 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-dimethyl-1,4-dithian-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanone is sourced from PubChem (CID 103345007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).