1-(2,5-dichlorothiophen-3-yl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone

C16H22Cl2O2S — CID 43798250

IUPAC1-(2,5-dichlorothiophen-3-yl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone
SMILESCC1CCC(C(C)C)C(OCC(=O)c2cc(Cl)sc2Cl)C1
InChIInChI=1S/C16H22Cl2O2S/c1-9(2)11-5-4-10(3)6-14(11)20-8-13(19)12-7-15(17)21-16(12)18/h7,9-11,14H,4-6,8H2,1-3H3
InChIKeyRLJLXHTZGJREEI-UHFFFAOYSA-N
MW349.32 g/mol
LogP5.72
Rot. Bonds5

About 1-(2,5-dichlorothiophen-3-yl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone

1-(2,5-dichlorothiophen-3-yl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone (PubChem CID 43798250) has the molecular formula C16H22Cl2O2S and a molecular weight of 349.32 g/mol. Its IUPAC name is 1-(2,5-dichlorothiophen-3-yl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone.

Molecular Properties

Compound Name1-(2,5-dichlorothiophen-3-yl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone
PubChem CID43798250
Molecular FormulaC16H22Cl2O2S
Molecular Weight349.32 g/mol
Exact Mass348.07
IUPAC Name1-(2,5-dichlorothiophen-3-yl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone
SMILESCC1CCC(C(C)C)C(OCC(=O)c2cc(Cl)sc2Cl)C1
InChIInChI=1S/C16H22Cl2O2S/c1-9(2)11-5-4-10(3)6-14(11)20-8-13(19)12-7-15(17)21-16(12)18/h7,9-11,14H,4-6,8H2,1-3H3
InChIKeyRLJLXHTZGJREEI-UHFFFAOYSA-N
XLogP5.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.32
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chlorophenyl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone
CID 43798255
2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl chloride
CID 12543931
2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1-phenylethanone
CID 43798246
2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetic acid
CID 25277154
2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetamide
CID 68536872
3-methyl-1-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxybutan-2-one
CID 130410144
2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate
CID 7164421
2-cyclobutyloxy-1-(2,5-dichlorothiophen-3-yl)ethanone
CID 62139898
[(1R,2S)-2-hydroxycyclohexyl] 2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetate
CID 92643363
N-(4,5-dimethoxy-2-methylphenyl)-2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetamide
CID 124743972
1-(2,5-dichlorothiophen-3-yl)-2-(oxetan-3-yloxy)ethanone
CID 102606968
(1S,2R,4R)-2-(chloromethoxy)-4-methyl-1-propan-2-ylcyclohexane
CID 2724987

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorothiophen-3-yl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone?
The IUPAC name of 1-(2,5-dichlorothiophen-3-yl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone (CID 43798250) is 1-(2,5-dichlorothiophen-3-yl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone.
What is the SMILES notation for 1-(2,5-dichlorothiophen-3-yl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone?
The canonical SMILES for 1-(2,5-dichlorothiophen-3-yl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone is CC1CCC(C(C)C)C(OCC(=O)c2cc(Cl)sc2Cl)C1.
What is the InChIKey of 1-(2,5-dichlorothiophen-3-yl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone?
The InChIKey is RLJLXHTZGJREEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2O2S/c1-9(2)11-5-4-10(3)6-14(11)20-8-13(19)12-7-15(17)21-16(12)18/h7,9-11,14H,4-6,8H2,1-3H3.
What are the key properties of 1-(2,5-dichlorothiophen-3-yl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone?
1-(2,5-dichlorothiophen-3-yl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone has a molecular weight of 349.32 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorothiophen-3-yl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone is sourced from PubChem (CID 43798250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).