(1S,2R,5R)-2-(4-prop-2-enyl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one

C10H12N4O3S — CID 1205281

IUPAC(1S,2R,5R)-2-(4-prop-2-enyl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESC=CCn1nnn([C@@H]2CC(=O)[C@@H]3OC[C@H]2O3)c1=S
InChIInChI=1S/C10H12N4O3S/c1-2-3-13-10(18)14(12-11-13)6-4-7(15)9-16-5-8(6)17-9/h2,6,8-9H,1,3-5H2/t6-,8-,9-/m1/s1
InChIKeyVUHUSUXCFSBHAC-FTLITQJKSA-N
MW268.30 g/mol
LogP0.25
Rot. Bonds3

About (1S,2R,5R)-2-(4-prop-2-enyl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one

(1S,2R,5R)-2-(4-prop-2-enyl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 1205281) has the molecular formula C10H12N4O3S and a molecular weight of 268.30 g/mol. Its IUPAC name is (1S,2R,5R)-2-(4-prop-2-enyl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name(1S,2R,5R)-2-(4-prop-2-enyl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID1205281
Molecular FormulaC10H12N4O3S
Molecular Weight268.30 g/mol
Exact Mass268.06
IUPAC Name(1S,2R,5R)-2-(4-prop-2-enyl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESC=CCn1nnn([C@@H]2CC(=O)[C@@H]3OC[C@H]2O3)c1=S
InChIInChI=1S/C10H12N4O3S/c1-2-3-13-10(18)14(12-11-13)6-4-7(15)9-16-5-8(6)17-9/h2,6,8-9H,1,3-5H2/t6-,8-,9-/m1/s1
InChIKeyVUHUSUXCFSBHAC-FTLITQJKSA-N
XLogP0.25
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-2-(4-prop-2-enyl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of (1S,2R,5R)-2-(4-prop-2-enyl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 1205281) is (1S,2R,5R)-2-(4-prop-2-enyl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for (1S,2R,5R)-2-(4-prop-2-enyl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for (1S,2R,5R)-2-(4-prop-2-enyl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one is C=CCn1nnn([C@@H]2CC(=O)[C@@H]3OC[C@H]2O3)c1=S.
What is the InChIKey of (1S,2R,5R)-2-(4-prop-2-enyl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is VUHUSUXCFSBHAC-FTLITQJKSA-N. The full InChI is InChI=1S/C10H12N4O3S/c1-2-3-13-10(18)14(12-11-13)6-4-7(15)9-16-5-8(6)17-9/h2,6,8-9H,1,3-5H2/t6-,8-,9-/m1/s1.
What are the key properties of (1S,2R,5R)-2-(4-prop-2-enyl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one?
(1S,2R,5R)-2-(4-prop-2-enyl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 268.30 g/mol, XLogP of 0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-2-(4-prop-2-enyl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 1205281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).