1-(4-chlorobutylsulfonyl)-2-thiophen-2-ylpyrrolidine

C12H18ClNO2S2 — CID 116815219

IUPAC1-(4-chlorobutylsulfonyl)-2-thiophen-2-ylpyrrolidine
SMILESO=S(=O)(CCCCCl)N1CCCC1c1cccs1
InChIInChI=1S/C12H18ClNO2S2/c13-7-1-2-10-18(15,16)14-8-3-5-11(14)12-6-4-9-17-12/h4,6,9,11H,1-3,5,7-8,10H2
InChIKeyXTYGYXYLSMEVAJ-UHFFFAOYSA-N
MW307.87 g/mol
LogP3.23
Rot. Bonds6

About 1-(4-chlorobutylsulfonyl)-2-thiophen-2-ylpyrrolidine

1-(4-chlorobutylsulfonyl)-2-thiophen-2-ylpyrrolidine (PubChem CID 116815219) has the molecular formula C12H18ClNO2S2 and a molecular weight of 307.87 g/mol. Its IUPAC name is 1-(4-chlorobutylsulfonyl)-2-thiophen-2-ylpyrrolidine.

Molecular Properties

Compound Name1-(4-chlorobutylsulfonyl)-2-thiophen-2-ylpyrrolidine
PubChem CID116815219
Molecular FormulaC12H18ClNO2S2
Molecular Weight307.87 g/mol
Exact Mass307.05
IUPAC Name1-(4-chlorobutylsulfonyl)-2-thiophen-2-ylpyrrolidine
SMILESO=S(=O)(CCCCCl)N1CCCC1c1cccs1
InChIInChI=1S/C12H18ClNO2S2/c13-7-1-2-10-18(15,16)14-8-3-5-11(14)12-6-4-9-17-12/h4,6,9,11H,1-3,5,7-8,10H2
InChIKeyXTYGYXYLSMEVAJ-UHFFFAOYSA-N
XLogP3.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.87
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylbutanoate
CID 61460575
2-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylacetic acid
CID 60953541
(2S)-1-benzylsulfonyl-2-thiophen-2-ylazepane
CID 92502875
1-(4-chlorobutylsulfonyl)-2-(4-methoxyphenyl)pyrrolidine
CID 116815217
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 51550798
2-(3-bromophenyl)-1-(3-chloropropylsulfonyl)pyrrolidine
CID 54877163
1-(benzenesulfonyl)-2-thiophen-2-ylazepane
CID 22586782
1-[4-(2-methoxyethoxy)phenyl]sulfonyl-2-thiophen-2-ylpyrrolidine
CID 134035739
1-(4-nitrophenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 43001355
2,6-dimethyl-4-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonylmorpholine
CID 51330890
1-(3-fluorophenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 18170893
(2S)-1-(3,4-dimethoxyphenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 26821437

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutylsulfonyl)-2-thiophen-2-ylpyrrolidine?
The IUPAC name of 1-(4-chlorobutylsulfonyl)-2-thiophen-2-ylpyrrolidine (CID 116815219) is 1-(4-chlorobutylsulfonyl)-2-thiophen-2-ylpyrrolidine.
What is the SMILES notation for 1-(4-chlorobutylsulfonyl)-2-thiophen-2-ylpyrrolidine?
The canonical SMILES for 1-(4-chlorobutylsulfonyl)-2-thiophen-2-ylpyrrolidine is O=S(=O)(CCCCCl)N1CCCC1c1cccs1.
What is the InChIKey of 1-(4-chlorobutylsulfonyl)-2-thiophen-2-ylpyrrolidine?
The InChIKey is XTYGYXYLSMEVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S2/c13-7-1-2-10-18(15,16)14-8-3-5-11(14)12-6-4-9-17-12/h4,6,9,11H,1-3,5,7-8,10H2.
What are the key properties of 1-(4-chlorobutylsulfonyl)-2-thiophen-2-ylpyrrolidine?
1-(4-chlorobutylsulfonyl)-2-thiophen-2-ylpyrrolidine has a molecular weight of 307.87 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutylsulfonyl)-2-thiophen-2-ylpyrrolidine is sourced from PubChem (CID 116815219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).