2-[5-(2-chloroethyl)thiophen-2-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C13H18ClNO2S2 — CID 113336365

IUPAC2-[5-(2-chloroethyl)thiophen-2-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESO=S(=O)(c1ccc(CCCl)s1)N1CC2CCCC2C1
InChIInChI=1S/C13H18ClNO2S2/c14-7-6-12-4-5-13(18-12)19(16,17)15-8-10-2-1-3-11(10)9-15/h4-5,10-11H,1-3,6-9H2
InChIKeyCUTNGVRBUCIVMS-UHFFFAOYSA-N
MW319.88 g/mol
LogP2.95
Rot. Bonds4

About 2-[5-(2-chloroethyl)thiophen-2-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

2-[5-(2-chloroethyl)thiophen-2-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 113336365) has the molecular formula C13H18ClNO2S2 and a molecular weight of 319.88 g/mol. Its IUPAC name is 2-[5-(2-chloroethyl)thiophen-2-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name2-[5-(2-chloroethyl)thiophen-2-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID113336365
Molecular FormulaC13H18ClNO2S2
Molecular Weight319.88 g/mol
Exact Mass319.05
IUPAC Name2-[5-(2-chloroethyl)thiophen-2-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESO=S(=O)(c1ccc(CCCl)s1)N1CC2CCCC2C1
InChIInChI=1S/C13H18ClNO2S2/c14-7-6-12-4-5-13(18-12)19(16,17)15-8-10-2-1-3-11(10)9-15/h4-5,10-11H,1-3,6-9H2
InChIKeyCUTNGVRBUCIVMS-UHFFFAOYSA-N
XLogP2.95
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.88
LogP ≤ 52.95
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

2-(5-ethylthiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
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3-(chloromethyl)-1-(5-ethylthiophen-2-yl)sulfonylpyrrolidine
CID 63400980
2-[5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfonylthiophen-2-yl]ethanamine
CID 63540471
[5-(3,4-dimethylpyrrolidin-1-yl)sulfonylthiophen-2-yl]methanol
CID 79187616
2-(5-chlorothiophen-2-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine;hydrochloride
CID 120583982
1-[5-(2-aminoethyl)thiophen-2-yl]sulfonylpiperidin-4-ol
CID 43520883
2-[5-(3-methoxypiperidin-1-yl)sulfonylthiophen-2-yl]ethanamine
CID 102959737
N-[[5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)thiophen-2-yl]methyl]propan-2-amine
CID 66371891
N-[2-[5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)thiophen-2-yl]ethyl]cyclopropanamine
CID 114414087
[1-[5-(2-aminoethyl)thiophen-2-yl]sulfonylpiperidin-4-yl]methanol
CID 43520966
1-[5-(3,4-dimethylpyrrolidin-1-yl)sulfonylthiophen-2-yl]-N-methylmethanamine
CID 79187627
1-[5-(2-aminoethyl)thiophen-2-yl]sulfonyl-4-methylpiperidin-3-ol
CID 102959677

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chloroethyl)thiophen-2-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of 2-[5-(2-chloroethyl)thiophen-2-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 113336365) is 2-[5-(2-chloroethyl)thiophen-2-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for 2-[5-(2-chloroethyl)thiophen-2-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for 2-[5-(2-chloroethyl)thiophen-2-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is O=S(=O)(c1ccc(CCCl)s1)N1CC2CCCC2C1.
What is the InChIKey of 2-[5-(2-chloroethyl)thiophen-2-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is CUTNGVRBUCIVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S2/c14-7-6-12-4-5-13(18-12)19(16,17)15-8-10-2-1-3-11(10)9-15/h4-5,10-11H,1-3,6-9H2.
What are the key properties of 2-[5-(2-chloroethyl)thiophen-2-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
2-[5-(2-chloroethyl)thiophen-2-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 319.88 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chloroethyl)thiophen-2-yl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 113336365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).