3-[1-chloro-2-(chloromethyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide

C12H19Cl2N3O2S — CID 79447848

IUPAC3-[1-chloro-2-(chloromethyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide
SMILESCCn1ncnc1CC(CCl)(CCl)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H19Cl2N3O2S/c1-2-17-11(15-9-16-17)5-12(7-13,8-14)10-3-4-20(18,19)6-10/h9-10H,2-8H2,1H3
InChIKeyOXQSAKWRFLTEJA-UHFFFAOYSA-N
MW340.28 g/mol
LogP1.74
Rot. Bonds6

About 3-[1-chloro-2-(chloromethyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide

3-[1-chloro-2-(chloromethyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide (PubChem CID 79447848) has the molecular formula C12H19Cl2N3O2S and a molecular weight of 340.28 g/mol. Its IUPAC name is 3-[1-chloro-2-(chloromethyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[1-chloro-2-(chloromethyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide
PubChem CID79447848
Molecular FormulaC12H19Cl2N3O2S
Molecular Weight340.28 g/mol
Exact Mass339.06
IUPAC Name3-[1-chloro-2-(chloromethyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide
SMILESCCn1ncnc1CC(CCl)(CCl)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H19Cl2N3O2S/c1-2-17-11(15-9-16-17)5-12(7-13,8-14)10-3-4-20(18,19)6-10/h9-10H,2-8H2,1H3
InChIKeyOXQSAKWRFLTEJA-UHFFFAOYSA-N
XLogP1.74
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[1-chloro-2-(chloromethyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[1-chloro-2-(chloromethyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide (CID 79447848) is 3-[1-chloro-2-(chloromethyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[1-chloro-2-(chloromethyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[1-chloro-2-(chloromethyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide is CCn1ncnc1CC(CCl)(CCl)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[1-chloro-2-(chloromethyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide?
The InChIKey is OXQSAKWRFLTEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19Cl2N3O2S/c1-2-17-11(15-9-16-17)5-12(7-13,8-14)10-3-4-20(18,19)6-10/h9-10H,2-8H2,1H3.
What are the key properties of 3-[1-chloro-2-(chloromethyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide?
3-[1-chloro-2-(chloromethyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide has a molecular weight of 340.28 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-chloro-2-(chloromethyl)-3-(2-ethyl-1,2,4-triazol-3-yl)propan-2-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 79447848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).