(3-ethyl-1,4-dithian-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone

C17H28O2S2 — CID 115385923

IUPAC(3-ethyl-1,4-dithian-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
SMILESCCC1SCCSC1C(=O)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C17H28O2S2/c1-2-14-16(21-11-10-20-14)15(18)13-6-9-19-17(12-13)7-4-3-5-8-17/h13-14,16H,2-12H2,1H3
InChIKeyFCHIUGVJGXPRMC-UHFFFAOYSA-N
MW328.54 g/mol
LogP4.31
Rot. Bonds3

About (3-ethyl-1,4-dithian-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone

(3-ethyl-1,4-dithian-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone (PubChem CID 115385923) has the molecular formula C17H28O2S2 and a molecular weight of 328.54 g/mol. Its IUPAC name is (3-ethyl-1,4-dithian-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone.

Molecular Properties

Compound Name(3-ethyl-1,4-dithian-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
PubChem CID115385923
Molecular FormulaC17H28O2S2
Molecular Weight328.54 g/mol
Exact Mass328.15
IUPAC Name(3-ethyl-1,4-dithian-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
SMILESCCC1SCCSC1C(=O)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C17H28O2S2/c1-2-14-16(21-11-10-20-14)15(18)13-6-9-19-17(12-13)7-4-3-5-8-17/h13-14,16H,2-12H2,1H3
InChIKeyFCHIUGVJGXPRMC-UHFFFAOYSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.54
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-ethyl-1,4-dithian-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,2-dimethylcyclopropyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 107003969
cyclopentyl(6-oxaspiro[4.5]decan-9-yl)methanone
CID 79913745
6-oxaspiro[4.5]decan-9-yl-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 115787700
1-oxaspiro[5.5]undecane-4-carboxylic acid
CID 79904011
(2-ethyloxolan-3-yl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 114106570
cyclooctyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 80609661
cyclohexyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79913237
(5,6-dimethyl-1,4-dithian-2-yl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 103345007
[5-(aminomethyl)oxolan-2-yl]-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 116589108
(1-ethoxycyclopentyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 116747768
(1-ethoxycyclohexyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 116748384
2-butan-2-ylsulfanyl-1-(1-oxaspiro[5.5]undecan-4-yl)ethanone
CID 79921882

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1,4-dithian-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone?
The IUPAC name of (3-ethyl-1,4-dithian-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone (CID 115385923) is (3-ethyl-1,4-dithian-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone.
What is the SMILES notation for (3-ethyl-1,4-dithian-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone?
The canonical SMILES for (3-ethyl-1,4-dithian-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone is CCC1SCCSC1C(=O)C1CCOC2(CCCCC2)C1.
What is the InChIKey of (3-ethyl-1,4-dithian-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone?
The InChIKey is FCHIUGVJGXPRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2S2/c1-2-14-16(21-11-10-20-14)15(18)13-6-9-19-17(12-13)7-4-3-5-8-17/h13-14,16H,2-12H2,1H3.
What are the key properties of (3-ethyl-1,4-dithian-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone?
(3-ethyl-1,4-dithian-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone has a molecular weight of 328.54 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1,4-dithian-2-yl)-(1-oxaspiro[5.5]undecan-4-yl)methanone is sourced from PubChem (CID 115385923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).