4,4-bis(ethylsulfanyl)bicyclo[4.2.0]oct-1-en-3-one

C12H18OS2 — CID 134925153

IUPAC4,4-bis(ethylsulfanyl)bicyclo[4.2.0]oct-1-en-3-one
SMILESCCSC1(SCC)CC2CCC2=CC1=O
InChIInChI=1S/C12H18OS2/c1-3-14-12(15-4-2)8-10-6-5-9(10)7-11(12)13/h7,10H,3-6,8H2,1-2H3
InChIKeyPRFXTEFOKZPJBV-UHFFFAOYSA-N
MW242.41 g/mol
LogP3.50
Rot. Bonds4

About 4,4-bis(ethylsulfanyl)bicyclo[4.2.0]oct-1-en-3-one

4,4-bis(ethylsulfanyl)bicyclo[4.2.0]oct-1-en-3-one (PubChem CID 134925153) has the molecular formula C12H18OS2 and a molecular weight of 242.41 g/mol. Its IUPAC name is 4,4-bis(ethylsulfanyl)bicyclo[4.2.0]oct-1-en-3-one.

Molecular Properties

Compound Name4,4-bis(ethylsulfanyl)bicyclo[4.2.0]oct-1-en-3-one
PubChem CID134925153
Molecular FormulaC12H18OS2
Molecular Weight242.41 g/mol
Exact Mass242.08
IUPAC Name4,4-bis(ethylsulfanyl)bicyclo[4.2.0]oct-1-en-3-one
SMILESCCSC1(SCC)CC2CCC2=CC1=O
InChIInChI=1S/C12H18OS2/c1-3-14-12(15-4-2)8-10-6-5-9(10)7-11(12)13/h7,10H,3-6,8H2,1-2H3
InChIKeyPRFXTEFOKZPJBV-UHFFFAOYSA-N
XLogP3.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6,6-bis(ethylsulfanyl)-2,3,7,7a-tetrahydro-1H-inden-5-one
CID 14386761
3,3-Bis(ethylsulfanyl)-4,4a,5,6,7,8-hexahydronaphthalen-2-one
CID 14386762
8-Methyl-5-[(methylsulfanyl)methyl]-3-thiabicyclo[3.3.1]non-7-en-6-one
CID 15437731
Ethylthiocarvone
CID 129763983
8-Methyl-5-[(2-propyl-sulfanyl)methyl]-3-thiabicyclo[3.3.1]non-7-en-6-one
CID 129877462
4-Prop-1-en-2-yl-7-thiabicyclo[4.2.0]oct-1(6)-en-2-one
CID 18362547
3-(2,5-Diethyl-6-ethylsulfanyl-6-methyloctyl)cyclohex-2-en-1-one
CID 21399084
3-(2-Ethyl-6-methyl-6-methylsulfanylheptyl)cyclohex-2-en-1-one
CID 21399093
3,5-Dimethyl-6-(thiolan-1-ium-1-yl)cyclohex-2-en-1-one
CID 23535041
5-Methyl-3-(thiolan-1-ium-1-ylmethyl)cyclohex-2-en-1-one
CID 23535074
1-[3-(2-Methylpropylsulfanyl)cyclohexen-1-yl]ethanone
CID 123432308
3-Methyl-5-(2-methylsulfanylpropyl)cyclohex-2-en-1-one
CID 123879181

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(ethylsulfanyl)bicyclo[4.2.0]oct-1-en-3-one?
The IUPAC name of 4,4-bis(ethylsulfanyl)bicyclo[4.2.0]oct-1-en-3-one (CID 134925153) is 4,4-bis(ethylsulfanyl)bicyclo[4.2.0]oct-1-en-3-one.
What is the SMILES notation for 4,4-bis(ethylsulfanyl)bicyclo[4.2.0]oct-1-en-3-one?
The canonical SMILES for 4,4-bis(ethylsulfanyl)bicyclo[4.2.0]oct-1-en-3-one is CCSC1(SCC)CC2CCC2=CC1=O.
What is the InChIKey of 4,4-bis(ethylsulfanyl)bicyclo[4.2.0]oct-1-en-3-one?
The InChIKey is PRFXTEFOKZPJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS2/c1-3-14-12(15-4-2)8-10-6-5-9(10)7-11(12)13/h7,10H,3-6,8H2,1-2H3.
What are the key properties of 4,4-bis(ethylsulfanyl)bicyclo[4.2.0]oct-1-en-3-one?
4,4-bis(ethylsulfanyl)bicyclo[4.2.0]oct-1-en-3-one has a molecular weight of 242.41 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(ethylsulfanyl)bicyclo[4.2.0]oct-1-en-3-one is sourced from PubChem (CID 134925153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).