2-[4-(2-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one

C14H14N4O4S — CID 3489804

IUPAC2-[4-(2-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESCOc1ccccc1-n1nnn(C2CC(=O)C3OCC2O3)c1=S
InChIInChI=1S/C14H14N4O4S/c1-20-11-5-3-2-4-8(11)17-14(23)18(16-15-17)9-6-10(19)13-21-7-12(9)22-13/h2-5,9,12-13H,6-7H2,1H3
InChIKeyKYIIDSFFMUGDAW-UHFFFAOYSA-N
MW334.36 g/mol
LogP1.06
Rot. Bonds3

About 2-[4-(2-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one

2-[4-(2-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 3489804) has the molecular formula C14H14N4O4S and a molecular weight of 334.36 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name2-[4-(2-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID3489804
Molecular FormulaC14H14N4O4S
Molecular Weight334.36 g/mol
Exact Mass334.07
IUPAC Name2-[4-(2-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESCOc1ccccc1-n1nnn(C2CC(=O)C3OCC2O3)c1=S
InChIInChI=1S/C14H14N4O4S/c1-20-11-5-3-2-4-8(11)17-14(23)18(16-15-17)9-6-10(19)13-21-7-12(9)22-13/h2-5,9,12-13H,6-7H2,1H3
InChIKeyKYIIDSFFMUGDAW-UHFFFAOYSA-N
XLogP1.06
TPSA80.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,5S)-2-[4-(2-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 7236034
2-(4-naphthalen-1-yl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 4517588
6-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-2,9-dioxabicyclo[3.3.1]nonan-8-one
CID 43915225
2-[4-[2-[4-(4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl)-5-sulfanylidenetetrazol-1-yl]ethyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 4650832
(1S,2R,5S)-2-[3-[(1S,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-2-sulfanylidenebenzimidazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 124553999
(1R,2S,5R)-2-(3,4-dimethyl-5-sulfanylidene-1,2,4-triazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 6987692
(1S,2S,5S)-2-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 7103922
[[2-[4-(3,5-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ylidene]amino]thiourea
CID 4988631
1,1-dioxo-2-[(1S,2S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-1,2-benzothiazol-3-one
CID 1260554
4-(2-methoxyphenyl)morpholine-2,6-dione
CID 63779029
(1S,2S,5R)-2-[5-(1-adamantyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 11921455
3-(2-methoxyphenyl)furo[3,4-d]triazole-4,6-dione
CID 82369551

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of 2-[4-(2-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 3489804) is 2-[4-(2-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for 2-[4-(2-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for 2-[4-(2-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one is COc1ccccc1-n1nnn(C2CC(=O)C3OCC2O3)c1=S.
What is the InChIKey of 2-[4-(2-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is KYIIDSFFMUGDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4S/c1-20-11-5-3-2-4-8(11)17-14(23)18(16-15-17)9-6-10(19)13-21-7-12(9)22-13/h2-5,9,12-13H,6-7H2,1H3.
What are the key properties of 2-[4-(2-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?
2-[4-(2-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 334.36 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyphenyl)-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 3489804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).