2-(1-bromo-2-pyridin-4-ylethyl)thiane 1,1-dioxide

C12H16BrNO2S — CID 104522965

IUPAC2-(1-bromo-2-pyridin-4-ylethyl)thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1C(Br)Cc1ccncc1
InChIInChI=1S/C12H16BrNO2S/c13-11(9-10-4-6-14-7-5-10)12-3-1-2-8-17(12,15)16/h4-7,11-12H,1-3,8-9H2
InChIKeyPLAYCQOAUHDCLO-UHFFFAOYSA-N
MW318.24 g/mol
LogP2.35
Rot. Bonds3

About 2-(1-bromo-2-pyridin-4-ylethyl)thiane 1,1-dioxide

2-(1-bromo-2-pyridin-4-ylethyl)thiane 1,1-dioxide (PubChem CID 104522965) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 2-(1-bromo-2-pyridin-4-ylethyl)thiane 1,1-dioxide.

Molecular Properties

Compound Name2-(1-bromo-2-pyridin-4-ylethyl)thiane 1,1-dioxide
PubChem CID104522965
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name2-(1-bromo-2-pyridin-4-ylethyl)thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1C(Br)Cc1ccncc1
InChIInChI=1S/C12H16BrNO2S/c13-11(9-10-4-6-14-7-5-10)12-3-1-2-8-17(12,15)16/h4-7,11-12H,1-3,8-9H2
InChIKeyPLAYCQOAUHDCLO-UHFFFAOYSA-N
XLogP2.35
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1-dioxothian-2-yl)-2-pyridin-4-ylethanamine
CID 104520115
2-[1-chloro-2-(3-chloro-4-pyridinyl)ethyl]thiane 1,1-dioxide
CID 113422574
[2-(4-chlorophenyl)-1-(1,1-dioxothian-2-yl)ethyl]hydrazine
CID 105283336
4-[2-chloro-2-[2-(trifluoromethyl)cyclohexyl]ethyl]pyridine
CID 104622946
1-cyclohexyl-2-pyridin-4-ylethanol
CID 62552593
N-[1-(1,1-dioxothian-2-yl)-2-(4-iodophenyl)ethyl]propan-1-amine
CID 115864313
2-(2,3-dihydro-1H-inden-5-yl)-1-(1,1-dioxothian-2-yl)-N-methylethanamine
CID 115865007
2-(3-bromo-5-fluorophenyl)-1-(1,1-dioxothian-2-yl)ethanol
CID 115822685
2-(3-bromophenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine
CID 104519934
4-(2-chloro-3-cyclopropylbutyl)pyridine
CID 83152471
2-[bromo-(4-propan-2-yloxyphenyl)methyl]thiane 1,1-dioxide
CID 104521504
4-(2-cyclobutyl-3-cyclohexylpropyl)pyridine
CID 57178325

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromo-2-pyridin-4-ylethyl)thiane 1,1-dioxide?
The IUPAC name of 2-(1-bromo-2-pyridin-4-ylethyl)thiane 1,1-dioxide (CID 104522965) is 2-(1-bromo-2-pyridin-4-ylethyl)thiane 1,1-dioxide.
What is the SMILES notation for 2-(1-bromo-2-pyridin-4-ylethyl)thiane 1,1-dioxide?
The canonical SMILES for 2-(1-bromo-2-pyridin-4-ylethyl)thiane 1,1-dioxide is O=S1(=O)CCCCC1C(Br)Cc1ccncc1.
What is the InChIKey of 2-(1-bromo-2-pyridin-4-ylethyl)thiane 1,1-dioxide?
The InChIKey is PLAYCQOAUHDCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c13-11(9-10-4-6-14-7-5-10)12-3-1-2-8-17(12,15)16/h4-7,11-12H,1-3,8-9H2.
What are the key properties of 2-(1-bromo-2-pyridin-4-ylethyl)thiane 1,1-dioxide?
2-(1-bromo-2-pyridin-4-ylethyl)thiane 1,1-dioxide has a molecular weight of 318.24 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromo-2-pyridin-4-ylethyl)thiane 1,1-dioxide is sourced from PubChem (CID 104522965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).