12-sulfanylidene-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-dien-7-one

C8H8N4OS — CID 135452310

IUPAC12-sulfanylidene-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-dien-7-one
SMILESO=c1[nH]c2n[nH]c(=S)n2c2c1CCC2
InChIInChI=1S/C8H8N4OS/c13-6-4-2-1-3-5(4)12-7(9-6)10-11-8(12)14/h1-3H2,(H,11,14)(H,9,10,13)
InChIKeySVGYSEHYOHATKJ-UHFFFAOYSA-N
MW208.25 g/mol
LogP0.57
Rot. Bonds

About 12-sulfanylidene-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-dien-7-one

12-sulfanylidene-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-dien-7-one (PubChem CID 135452310) has the molecular formula C8H8N4OS and a molecular weight of 208.25 g/mol. Its IUPAC name is 12-sulfanylidene-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-dien-7-one.

Molecular Properties

Compound Name12-sulfanylidene-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-dien-7-one
PubChem CID135452310
Molecular FormulaC8H8N4OS
Molecular Weight208.25 g/mol
Exact Mass208.04
IUPAC Name12-sulfanylidene-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-dien-7-one
SMILESO=c1[nH]c2n[nH]c(=S)n2c2c1CCC2
InChIInChI=1S/C8H8N4OS/c13-6-4-2-1-3-5(4)12-7(9-6)10-11-8(12)14/h1-3H2,(H,11,14)(H,9,10,13)
InChIKeySVGYSEHYOHATKJ-UHFFFAOYSA-N
XLogP0.57
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 137253156
1-ethylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 136637229
1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),9,11-trien-7-one
CID 136773914
1-prop-2-ynylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 136637235
1-benzyl-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 10858162
1-butylsulfanyl-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 136637231
4-tert-butyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one
CID 136869021
5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[1,5-a]quinazoline-2-carboxylic acid
CID 137015338
2-iodo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136981066
4-thiophen-2-yl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one
CID 137004242
2-sulfanylidene-5,6,7,8,9,10-hexahydro-1H-cycloocta[d]pyrimidin-4-one
CID 58199522
N-(oxolan-2-ylmethyl)-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 136637289

Frequently Asked Questions

What is the IUPAC name of 12-sulfanylidene-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-dien-7-one?
The IUPAC name of 12-sulfanylidene-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-dien-7-one (CID 135452310) is 12-sulfanylidene-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-dien-7-one.
What is the SMILES notation for 12-sulfanylidene-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-dien-7-one?
The canonical SMILES for 12-sulfanylidene-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-dien-7-one is O=c1[nH]c2n[nH]c(=S)n2c2c1CCC2.
What is the InChIKey of 12-sulfanylidene-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-dien-7-one?
The InChIKey is SVGYSEHYOHATKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4OS/c13-6-4-2-1-3-5(4)12-7(9-6)10-11-8(12)14/h1-3H2,(H,11,14)(H,9,10,13).
What are the key properties of 12-sulfanylidene-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-dien-7-one?
12-sulfanylidene-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-dien-7-one has a molecular weight of 208.25 g/mol, XLogP of 0.57, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-sulfanylidene-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),9-dien-7-one is sourced from PubChem (CID 135452310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).