4-(chloromethyl)-10-ethyl-5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C13H13ClS3 — CID 59045719

IUPAC4-(chloromethyl)-10-ethyl-5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCc1sc2c(sc3c(C)c(CCl)sc32)c1C
InChIInChI=1S/C13H13ClS3/c1-4-8-6(2)10-12(15-8)13-11(17-10)7(3)9(5-14)16-13/h4-5H2,1-3H3
InChIKeyQWQBKQQISIBZGL-UHFFFAOYSA-N
MW300.90 g/mol
LogP6.10
Rot. Bonds2

About 4-(chloromethyl)-10-ethyl-5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

4-(chloromethyl)-10-ethyl-5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 59045719) has the molecular formula C13H13ClS3 and a molecular weight of 300.90 g/mol. Its IUPAC name is 4-(chloromethyl)-10-ethyl-5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name4-(chloromethyl)-10-ethyl-5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID59045719
Molecular FormulaC13H13ClS3
Molecular Weight300.90 g/mol
Exact Mass299.99
IUPAC Name4-(chloromethyl)-10-ethyl-5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCc1sc2c(sc3c(C)c(CCl)sc32)c1C
InChIInChI=1S/C13H13ClS3/c1-4-8-6(2)10-12(15-8)13-11(17-10)7(3)9(5-14)16-13/h4-5H2,1-3H3
InChIKeyQWQBKQQISIBZGL-UHFFFAOYSA-N
XLogP6.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.90
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-10-ethyl-5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 4-(chloromethyl)-10-ethyl-5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 59045719) is 4-(chloromethyl)-10-ethyl-5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for 4-(chloromethyl)-10-ethyl-5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 4-(chloromethyl)-10-ethyl-5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is CCc1sc2c(sc3c(C)c(CCl)sc32)c1C.
What is the InChIKey of 4-(chloromethyl)-10-ethyl-5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is QWQBKQQISIBZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClS3/c1-4-8-6(2)10-12(15-8)13-11(17-10)7(3)9(5-14)16-13/h4-5H2,1-3H3.
What are the key properties of 4-(chloromethyl)-10-ethyl-5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
4-(chloromethyl)-10-ethyl-5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 300.90 g/mol, XLogP of 6.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-10-ethyl-5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 59045719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).