4-[3-(2-bromoethyl)pyrrolidin-1-yl]sulfonylthiane 1,1-dioxide

C11H20BrNO4S2 — CID 114801782

IUPAC4-[3-(2-bromoethyl)pyrrolidin-1-yl]sulfonylthiane 1,1-dioxide
SMILESO=S1(=O)CCC(S(=O)(=O)N2CCC(CCBr)C2)CC1
InChIInChI=1S/C11H20BrNO4S2/c12-5-1-10-2-6-13(9-10)19(16,17)11-3-7-18(14,15)8-4-11/h10-11H,1-9H2
InChIKeyPJHVEKVWPVMRGK-UHFFFAOYSA-N
MW374.32 g/mol
LogP1.00
Rot. Bonds4

About 4-[3-(2-bromoethyl)pyrrolidin-1-yl]sulfonylthiane 1,1-dioxide

4-[3-(2-bromoethyl)pyrrolidin-1-yl]sulfonylthiane 1,1-dioxide (PubChem CID 114801782) has the molecular formula C11H20BrNO4S2 and a molecular weight of 374.32 g/mol. Its IUPAC name is 4-[3-(2-bromoethyl)pyrrolidin-1-yl]sulfonylthiane 1,1-dioxide.

Molecular Properties

Compound Name4-[3-(2-bromoethyl)pyrrolidin-1-yl]sulfonylthiane 1,1-dioxide
PubChem CID114801782
Molecular FormulaC11H20BrNO4S2
Molecular Weight374.32 g/mol
Exact Mass373.00
IUPAC Name4-[3-(2-bromoethyl)pyrrolidin-1-yl]sulfonylthiane 1,1-dioxide
SMILESO=S1(=O)CCC(S(=O)(=O)N2CCC(CCBr)C2)CC1
InChIInChI=1S/C11H20BrNO4S2/c12-5-1-10-2-6-13(9-10)19(16,17)11-3-7-18(14,15)8-4-11/h10-11H,1-9H2
InChIKeyPJHVEKVWPVMRGK-UHFFFAOYSA-N
XLogP1.00
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(1,1-dioxothian-4-yl)sulfonylpiperidin-4-yl]methanol
CID 62086020
[1-(1,1-dioxothian-4-yl)sulfonylpiperidin-3-yl]methanol
CID 62085839
4-[3-(chloromethyl)piperidin-1-yl]sulfonylthiane 1,1-dioxide
CID 63397522
1-[1-(1,1-dioxothian-4-yl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 62083891
1-(1,1-dioxothian-4-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030464
[1-(1,1-dioxothian-4-yl)sulfonyl-4-methylpiperidin-3-yl]methanamine
CID 114960902
1-(1,1-dioxothian-4-yl)sulfonylpiperidin-3-ol
CID 55032348
(3S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidin-3-ol
CID 94347275
(3S)-1-(1,1-dioxothian-4-yl)sulfonylpiperidine-3-carboxylic acid
CID 81126357
(1-cyclohexylsulfonylpyrrolidin-3-yl)methanol
CID 62370983
3-(2-bromoethyl)-1-(3-methylphenyl)sulfonylpyrrolidine
CID 114801831
3-(2-bromoethyl)-1-(2,5-dimethylphenyl)sulfonylpyrrolidine
CID 114801823

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-bromoethyl)pyrrolidin-1-yl]sulfonylthiane 1,1-dioxide?
The IUPAC name of 4-[3-(2-bromoethyl)pyrrolidin-1-yl]sulfonylthiane 1,1-dioxide (CID 114801782) is 4-[3-(2-bromoethyl)pyrrolidin-1-yl]sulfonylthiane 1,1-dioxide.
What is the SMILES notation for 4-[3-(2-bromoethyl)pyrrolidin-1-yl]sulfonylthiane 1,1-dioxide?
The canonical SMILES for 4-[3-(2-bromoethyl)pyrrolidin-1-yl]sulfonylthiane 1,1-dioxide is O=S1(=O)CCC(S(=O)(=O)N2CCC(CCBr)C2)CC1.
What is the InChIKey of 4-[3-(2-bromoethyl)pyrrolidin-1-yl]sulfonylthiane 1,1-dioxide?
The InChIKey is PJHVEKVWPVMRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO4S2/c12-5-1-10-2-6-13(9-10)19(16,17)11-3-7-18(14,15)8-4-11/h10-11H,1-9H2.
What are the key properties of 4-[3-(2-bromoethyl)pyrrolidin-1-yl]sulfonylthiane 1,1-dioxide?
4-[3-(2-bromoethyl)pyrrolidin-1-yl]sulfonylthiane 1,1-dioxide has a molecular weight of 374.32 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-bromoethyl)pyrrolidin-1-yl]sulfonylthiane 1,1-dioxide is sourced from PubChem (CID 114801782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).