7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carbonyl chloride

C13H11Cl2NOS — CID 15724905

IUPAC7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carbonyl chloride
SMILESCN1CCc2c(Cl)ccc3sc(C(=O)Cl)c(c23)C1
InChIInChI=1S/C13H11Cl2NOS/c1-16-5-4-7-9(14)2-3-10-11(7)8(6-16)12(18-10)13(15)17/h2-3H,4-6H2,1H3
InChIKeyOAPUYSBXDRTRME-UHFFFAOYSA-N
MW300.21 g/mol
LogP3.92
Rot. Bonds1

About 7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carbonyl chloride

7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carbonyl chloride (PubChem CID 15724905) has the molecular formula C13H11Cl2NOS and a molecular weight of 300.21 g/mol. Its IUPAC name is 7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carbonyl chloride.

Molecular Properties

Compound Name7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carbonyl chloride
PubChem CID15724905
Molecular FormulaC13H11Cl2NOS
Molecular Weight300.21 g/mol
Exact Mass298.99
IUPAC Name7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carbonyl chloride
SMILESCN1CCc2c(Cl)ccc3sc(C(=O)Cl)c(c23)C1
InChIInChI=1S/C13H11Cl2NOS/c1-16-5-4-7-9(14)2-3-10-11(7)8(6-16)12(18-10)13(15)17/h2-3H,4-6H2,1H3
InChIKeyOAPUYSBXDRTRME-UHFFFAOYSA-N
XLogP3.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carbonyl chloride?
The IUPAC name of 7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carbonyl chloride (CID 15724905) is 7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carbonyl chloride.
What is the SMILES notation for 7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carbonyl chloride?
The canonical SMILES for 7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carbonyl chloride is CN1CCc2c(Cl)ccc3sc(C(=O)Cl)c(c23)C1.
What is the InChIKey of 7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carbonyl chloride?
The InChIKey is OAPUYSBXDRTRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NOS/c1-16-5-4-7-9(14)2-3-10-11(7)8(6-16)12(18-10)13(15)17/h2-3H,4-6H2,1H3.
What are the key properties of 7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carbonyl chloride?
7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carbonyl chloride has a molecular weight of 300.21 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-2-carbonyl chloride is sourced from PubChem (CID 15724905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).