ethane;2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

C14H19NO2S — CID 91474552

IUPACethane;2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESCC.CC.O=S1(=O)Nc2cccc3cccc1c23
InChIInChI=1S/C10H7NO2S.2C2H6/c12-14(13)9-6-2-4-7-3-1-5-8(11-14)10(7)9;2*1-2/h1-6,11H;2*1-2H3
InChIKeyYSKVZIAJCFHSFE-UHFFFAOYSA-N
MW265.38 g/mol
LogP4.01
Rot. Bonds

About ethane;2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

ethane;2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (PubChem CID 91474552) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is ethane;2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.

Molecular Properties

Compound Nameethane;2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
PubChem CID91474552
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Nameethane;2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESCC.CC.O=S1(=O)Nc2cccc3cccc1c23
InChIInChI=1S/C10H7NO2S.2C2H6/c12-14(13)9-6-2-4-7-3-1-5-8(11-14)10(7)9;2*1-2/h1-6,11H;2*1-2H3
InChIKeyYSKVZIAJCFHSFE-UHFFFAOYSA-N
XLogP4.01
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dioxo-2λ6-thia-3-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one
CID 15542772
N-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)acetamide
CID 12034659
5H-naphtho[2,3-c][2,1]benzothiazine 6,6-dioxide
CID 13352854
5,5-dioxo-6H-benzo[c][1,2]benzothiazepin-11-one
CID 10978163
4-iodo-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135923355
N-methyl-1,3-dihydroperimidin-2-imine;hydrochloride
CID 137007043
3λ4-thia-2,4-diazatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene 3-oxide
CID 54433913
10-bromo-2-methyl-6H-benzo[c][1,2]benzothiazine 5,5-dioxide
CID 162698892
1,1-dioxo-3H-1,3-benzothiazol-2-one;ethane
CID 123564256
5,10-dihydrothieno[3,2-c][2,1]benzothiazepine 4,4-dioxide
CID 67848766
1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 135452016
1,1-dioxo-4-propan-2-yl-1,2-benzothiazol-3-one
CID 11770128

Frequently Asked Questions

What is the IUPAC name of ethane;2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The IUPAC name of ethane;2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (CID 91474552) is ethane;2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.
What is the SMILES notation for ethane;2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The canonical SMILES for ethane;2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is CC.CC.O=S1(=O)Nc2cccc3cccc1c23.
What is the InChIKey of ethane;2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The InChIKey is YSKVZIAJCFHSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2S.2C2H6/c12-14(13)9-6-2-4-7-3-1-5-8(11-14)10(7)9;2*1-2/h1-6,11H;2*1-2H3.
What are the key properties of ethane;2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
ethane;2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide has a molecular weight of 265.38 g/mol, XLogP of 4.01, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is sourced from PubChem (CID 91474552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).