dibenzothiophene;ethane;2-methylcyclohepta-1,3-diene

C24H32S — CID 142509932

IUPACdibenzothiophene;ethane;2-methylcyclohepta-1,3-diene
SMILESCC.CC.CC1=CCCCC=C1.c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C12H8S.C8H12.2C2H6/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-8-6-4-2-3-5-7-8;2*1-2/h1-8H;4,6-7H,2-3,5H2,1H3;2*1-2H3
InChIKeyZACDBAATGWWMEQ-UHFFFAOYSA-N
MW352.59 g/mol
LogP8.78
Rot. Bonds

About dibenzothiophene;ethane;2-methylcyclohepta-1,3-diene

dibenzothiophene;ethane;2-methylcyclohepta-1,3-diene (PubChem CID 142509932) has the molecular formula C24H32S and a molecular weight of 352.59 g/mol. Its IUPAC name is dibenzothiophene;ethane;2-methylcyclohepta-1,3-diene.

Molecular Properties

Compound Namedibenzothiophene;ethane;2-methylcyclohepta-1,3-diene
PubChem CID142509932
Molecular FormulaC24H32S
Molecular Weight352.59 g/mol
Exact Mass352.22
IUPAC Namedibenzothiophene;ethane;2-methylcyclohepta-1,3-diene
SMILESCC.CC.CC1=CCCCC=C1.c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C12H8S.C8H12.2C2H6/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-8-6-4-2-3-5-7-8;2*1-2/h1-8H;4,6-7H,2-3,5H2,1H3;2*1-2H3
InChIKeyZACDBAATGWWMEQ-UHFFFAOYSA-N
XLogP8.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.59
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

bis(dibenzothiophene);ethane
CID 143921746
dibenzothiophene;ethane;molecular hydrogen
CID 145320534
dibenzothiophene;methane
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2-[6-[4-[(1E)-cycloocta-1,7-dien-1-yl]phenyl]naphthalen-2-yl]dibenzothiophene
CID 174151735
tetrakis(dibenzofuran);tris(dibenzothiophene);ethane;toluene
CID 158105670
1-cyclopenta-1,3-dien-1-ylcyclopenta-1,3-diene;dibenzothiophene
CID 174827544
methane;2-methylcyclohexa-1,3-diene
CID 143188946
dibenzothiophene;formaldehyde
CID 20556925
tetrakis(dibenzofuran);tetrakis(dibenzothiophene);ethane;methylcyclohexane;toluene
CID 160620616
1-methyldibenzothiophene
CID 23839
2-[10-(3,5-diphenylphenyl)-3,4-dihydroanthracen-9-yl]dibenzothiophene;ethane
CID 142424800
ethane;2-methylcyclohexa-1,3-diene;[8-(4-phenylnaphthalen-1-yl)dibenzothiophen-1-yl]-(3-phenylphenyl)methanimine
CID 142352880

Frequently Asked Questions

What is the IUPAC name of dibenzothiophene;ethane;2-methylcyclohepta-1,3-diene?
The IUPAC name of dibenzothiophene;ethane;2-methylcyclohepta-1,3-diene (CID 142509932) is dibenzothiophene;ethane;2-methylcyclohepta-1,3-diene.
What is the SMILES notation for dibenzothiophene;ethane;2-methylcyclohepta-1,3-diene?
The canonical SMILES for dibenzothiophene;ethane;2-methylcyclohepta-1,3-diene is CC.CC.CC1=CCCCC=C1.c1ccc2c(c1)sc1ccccc12.
What is the InChIKey of dibenzothiophene;ethane;2-methylcyclohepta-1,3-diene?
The InChIKey is ZACDBAATGWWMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8S.C8H12.2C2H6/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-8-6-4-2-3-5-7-8;2*1-2/h1-8H;4,6-7H,2-3,5H2,1H3;2*1-2H3.
What are the key properties of dibenzothiophene;ethane;2-methylcyclohepta-1,3-diene?
dibenzothiophene;ethane;2-methylcyclohepta-1,3-diene has a molecular weight of 352.59 g/mol, XLogP of 8.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzothiophene;ethane;2-methylcyclohepta-1,3-diene is sourced from PubChem (CID 142509932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).