(1R,2R,11S,12S)-3λ4-thia-10-azatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene 3-oxide

C13H13NOS — CID 11031720

IUPAC(1R,2R,11S,12S)-3λ4-thia-10-azatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene 3-oxide
SMILESO=S1c2ccccc2N[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C13H13NOS/c15-16-11-4-2-1-3-10(11)14-12-8-5-6-9(7-8)13(12)16/h1-6,8-9,12-14H,7H2/t8-,9+,12+,13-,16?/m1/s1
InChIKeyKNSDNLAICKQTFW-MLZNGHKRSA-N
MW231.32 g/mol
LogP2.16
Rot. Bonds

About (1R,2R,11S,12S)-3λ4-thia-10-azatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene 3-oxide

(1R,2R,11S,12S)-3λ4-thia-10-azatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene 3-oxide (PubChem CID 11031720) has the molecular formula C13H13NOS and a molecular weight of 231.32 g/mol. Its IUPAC name is (1R,2R,11S,12S)-3λ4-thia-10-azatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene 3-oxide.

Molecular Properties

Compound Name(1R,2R,11S,12S)-3λ4-thia-10-azatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene 3-oxide
PubChem CID11031720
Molecular FormulaC13H13NOS
Molecular Weight231.32 g/mol
Exact Mass231.07
IUPAC Name(1R,2R,11S,12S)-3λ4-thia-10-azatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene 3-oxide
SMILESO=S1c2ccccc2N[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C13H13NOS/c15-16-11-4-2-1-3-10(11)14-12-8-5-6-9(7-8)13(12)16/h1-6,8-9,12-14H,7H2/t8-,9+,12+,13-,16?/m1/s1
InChIKeyKNSDNLAICKQTFW-MLZNGHKRSA-N
XLogP2.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,11S,12S)-3λ4-thia-10-azatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene 3-oxide?
The IUPAC name of (1R,2R,11S,12S)-3λ4-thia-10-azatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene 3-oxide (CID 11031720) is (1R,2R,11S,12S)-3λ4-thia-10-azatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene 3-oxide.
What is the SMILES notation for (1R,2R,11S,12S)-3λ4-thia-10-azatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene 3-oxide?
The canonical SMILES for (1R,2R,11S,12S)-3λ4-thia-10-azatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene 3-oxide is O=S1c2ccccc2N[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1R,2R,11S,12S)-3λ4-thia-10-azatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene 3-oxide?
The InChIKey is KNSDNLAICKQTFW-MLZNGHKRSA-N. The full InChI is InChI=1S/C13H13NOS/c15-16-11-4-2-1-3-10(11)14-12-8-5-6-9(7-8)13(12)16/h1-6,8-9,12-14H,7H2/t8-,9+,12+,13-,16?/m1/s1.
What are the key properties of (1R,2R,11S,12S)-3λ4-thia-10-azatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene 3-oxide?
(1R,2R,11S,12S)-3λ4-thia-10-azatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene 3-oxide has a molecular weight of 231.32 g/mol, XLogP of 2.16, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,11S,12S)-3λ4-thia-10-azatetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene 3-oxide is sourced from PubChem (CID 11031720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).