4-(thiophen-3-ylmethyl)cyclohex-3-en-1-one

C11H12OS — CID 83261857

IUPAC4-(thiophen-3-ylmethyl)cyclohex-3-en-1-one
SMILESO=C1CC=C(Cc2ccsc2)CC1
InChIInChI=1S/C11H12OS/c12-11-3-1-9(2-4-11)7-10-5-6-13-8-10/h1,5-6,8H,2-4,7H2
InChIKeyPVHZAIIEWLLEFZ-UHFFFAOYSA-N
MW192.28 g/mol
LogP2.97
Rot. Bonds2

About 4-(thiophen-3-ylmethyl)cyclohex-3-en-1-one

4-(thiophen-3-ylmethyl)cyclohex-3-en-1-one (PubChem CID 83261857) has the molecular formula C11H12OS and a molecular weight of 192.28 g/mol. Its IUPAC name is 4-(thiophen-3-ylmethyl)cyclohex-3-en-1-one.

Molecular Properties

Compound Name4-(thiophen-3-ylmethyl)cyclohex-3-en-1-one
PubChem CID83261857
Molecular FormulaC11H12OS
Molecular Weight192.28 g/mol
Exact Mass192.06
IUPAC Name4-(thiophen-3-ylmethyl)cyclohex-3-en-1-one
SMILESO=C1CC=C(Cc2ccsc2)CC1
InChIInChI=1S/C11H12OS/c12-11-3-1-9(2-4-11)7-10-5-6-13-8-10/h1,5-6,8H,2-4,7H2
InChIKeyPVHZAIIEWLLEFZ-UHFFFAOYSA-N
XLogP2.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-thiophen-3-ylcyclohex-3-en-1-one
CID 83262589
1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]azepan-2-one
CID 134795587
3-[(4-chlorophenyl)methyl]thiophene
CID 24764290
(8Z)-1-(2-thiophen-3-ylethyl)-3,4,6,7-tetrahydroazonine-2,5-dione
CID 122380793
1-(thiophen-3-ylmethyl)azetidine
CID 131087701
4-(chloromethyl)-1-(thiophen-3-ylmethyl)pyrrolidin-2-one
CID 168508503
4-[(1-ethylimidazol-2-yl)methyl]cyclohex-3-en-1-one
CID 83261739
2-chloro-5-(thiophen-3-ylmethyl)-1,3,4-thiadiazole
CID 63386125
1-(thiophen-3-ylmethyl)-1,3-diazinan-2-one
CID 115371154
3-ethyl-1-(thiophen-3-ylmethyl)piperidin-4-one
CID 114509019
3,3-dimethyl-1-(thiophen-3-ylmethyl)piperazine-2,6-dione
CID 66068464
thiophen-3-ylmethanamine;dihydrochloride
CID 21114568

Frequently Asked Questions

What is the IUPAC name of 4-(thiophen-3-ylmethyl)cyclohex-3-en-1-one?
The IUPAC name of 4-(thiophen-3-ylmethyl)cyclohex-3-en-1-one (CID 83261857) is 4-(thiophen-3-ylmethyl)cyclohex-3-en-1-one.
What is the SMILES notation for 4-(thiophen-3-ylmethyl)cyclohex-3-en-1-one?
The canonical SMILES for 4-(thiophen-3-ylmethyl)cyclohex-3-en-1-one is O=C1CC=C(Cc2ccsc2)CC1.
What is the InChIKey of 4-(thiophen-3-ylmethyl)cyclohex-3-en-1-one?
The InChIKey is PVHZAIIEWLLEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS/c12-11-3-1-9(2-4-11)7-10-5-6-13-8-10/h1,5-6,8H,2-4,7H2.
What are the key properties of 4-(thiophen-3-ylmethyl)cyclohex-3-en-1-one?
4-(thiophen-3-ylmethyl)cyclohex-3-en-1-one has a molecular weight of 192.28 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thiophen-3-ylmethyl)cyclohex-3-en-1-one is sourced from PubChem (CID 83261857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).