2-[5-(bromomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]thiane 1,1-dioxide

C11H18BrN3O2S — CID 104523064

IUPAC2-[5-(bromomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]thiane 1,1-dioxide
SMILESCC(C)n1c(CBr)nnc1C1CCCCS1(=O)=O
InChIInChI=1S/C11H18BrN3O2S/c1-8(2)15-10(7-12)13-14-11(15)9-5-3-4-6-18(9,16)17/h8-9H,3-7H2,1-2H3
InChIKeyOLAPINJNOSBGRW-UHFFFAOYSA-N
MW336.26 g/mol
LogP2.39
Rot. Bonds3

About 2-[5-(bromomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]thiane 1,1-dioxide

2-[5-(bromomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]thiane 1,1-dioxide (PubChem CID 104523064) has the molecular formula C11H18BrN3O2S and a molecular weight of 336.26 g/mol. Its IUPAC name is 2-[5-(bromomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]thiane 1,1-dioxide.

Molecular Properties

Compound Name2-[5-(bromomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]thiane 1,1-dioxide
PubChem CID104523064
Molecular FormulaC11H18BrN3O2S
Molecular Weight336.26 g/mol
Exact Mass335.03
IUPAC Name2-[5-(bromomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]thiane 1,1-dioxide
SMILESCC(C)n1c(CBr)nnc1C1CCCCS1(=O)=O
InChIInChI=1S/C11H18BrN3O2S/c1-8(2)15-10(7-12)13-14-11(15)9-5-3-4-6-18(9,16)17/h8-9H,3-7H2,1-2H3
InChIKeyOLAPINJNOSBGRW-UHFFFAOYSA-N
XLogP2.39
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 52.39
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 2-[5-(bromomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]thiane 1,1-dioxide?
The IUPAC name of 2-[5-(bromomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]thiane 1,1-dioxide (CID 104523064) is 2-[5-(bromomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]thiane 1,1-dioxide.
What is the SMILES notation for 2-[5-(bromomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]thiane 1,1-dioxide?
The canonical SMILES for 2-[5-(bromomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]thiane 1,1-dioxide is CC(C)n1c(CBr)nnc1C1CCCCS1(=O)=O.
What is the InChIKey of 2-[5-(bromomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]thiane 1,1-dioxide?
The InChIKey is OLAPINJNOSBGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O2S/c1-8(2)15-10(7-12)13-14-11(15)9-5-3-4-6-18(9,16)17/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-[5-(bromomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]thiane 1,1-dioxide?
2-[5-(bromomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]thiane 1,1-dioxide has a molecular weight of 336.26 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(bromomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]thiane 1,1-dioxide is sourced from PubChem (CID 104523064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).