ethane;1-(4-methylsulfanyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone

C12H18OS — CID 142276351

IUPACethane;1-(4-methylsulfanyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone
SMILESCC.CSC1=CC2CC2C=C1C(C)=O
InChIInChI=1S/C10H12OS.C2H6/c1-6(11)9-4-7-3-8(7)5-10(9)12-2;1-2/h4-5,7-8H,3H2,1-2H3;1-2H3
InChIKeyFIJKITMDYBSSOP-UHFFFAOYSA-N
MW210.34 g/mol
LogP3.42
Rot. Bonds2

About ethane;1-(4-methylsulfanyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone

ethane;1-(4-methylsulfanyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone (PubChem CID 142276351) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is ethane;1-(4-methylsulfanyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone.

Molecular Properties

Compound Nameethane;1-(4-methylsulfanyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone
PubChem CID142276351
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Nameethane;1-(4-methylsulfanyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone
SMILESCC.CSC1=CC2CC2C=C1C(C)=O
InChIInChI=1S/C10H12OS.C2H6/c1-6(11)9-4-7-3-8(7)5-10(9)12-2;1-2/h4-5,7-8H,3H2,1-2H3;1-2H3
InChIKeyFIJKITMDYBSSOP-UHFFFAOYSA-N
XLogP3.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;1-(4-ethyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone
CID 142224461
1-(4-ethyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone
CID 142224462
1-(3,4,6-triacetylcyclohexa-2,4-dien-1-yl)ethanone
CID 163919126
1-[(3S)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 130402735
1-[(2R,3R)-3-acetyl-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 130765247
ethane;7-methyl-2-methylsulfanyl-3-prop-1-en-2-ylcyclohepta-1,3,5-triene
CID 142148820
methyl 5-methylsulfanyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15213686
methyl N-(3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanimidothioate
CID 143728437
1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 11869221
ethane;tricyclo[5.5.0.03,5]dodeca-1,6-diene
CID 143924676
(2-acetylcyclohexa-1,5-dien-1-yl)-(3-bicyclo[4.1.0]hepta-2,4-dienyl)-methyl-phenylphosphanium;ethane
CID 176696326
1,2,3,4a,5,5a-hexahydrocyclopropa[f]indole;ethane
CID 142365221

Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-methylsulfanyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone?
The IUPAC name of ethane;1-(4-methylsulfanyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone (CID 142276351) is ethane;1-(4-methylsulfanyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone.
What is the SMILES notation for ethane;1-(4-methylsulfanyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone?
The canonical SMILES for ethane;1-(4-methylsulfanyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone is CC.CSC1=CC2CC2C=C1C(C)=O.
What is the InChIKey of ethane;1-(4-methylsulfanyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone?
The InChIKey is FIJKITMDYBSSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS.C2H6/c1-6(11)9-4-7-3-8(7)5-10(9)12-2;1-2/h4-5,7-8H,3H2,1-2H3;1-2H3.
What are the key properties of ethane;1-(4-methylsulfanyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone?
ethane;1-(4-methylsulfanyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone has a molecular weight of 210.34 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-methylsulfanyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)ethanone is sourced from PubChem (CID 142276351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).