2-(3-bromopropylsulfanyl)-1-(4-methylphenyl)sulfonylpyrrole

C14H16BrNO2S2 — CID 13167603

IUPAC2-(3-bromopropylsulfanyl)-1-(4-methylphenyl)sulfonylpyrrole
SMILESCc1ccc(S(=O)(=O)n2cccc2SCCCBr)cc1
InChIInChI=1S/C14H16BrNO2S2/c1-12-5-7-13(8-6-12)20(17,18)16-10-2-4-14(16)19-11-3-9-15/h2,4-8,10H,3,9,11H2,1H3
InChIKeyQTYJWTVILJTYDZ-UHFFFAOYSA-N
MW374.33 g/mol
LogP3.91
Rot. Bonds6

About 2-(3-bromopropylsulfanyl)-1-(4-methylphenyl)sulfonylpyrrole

2-(3-bromopropylsulfanyl)-1-(4-methylphenyl)sulfonylpyrrole (PubChem CID 13167603) has the molecular formula C14H16BrNO2S2 and a molecular weight of 374.33 g/mol. Its IUPAC name is 2-(3-bromopropylsulfanyl)-1-(4-methylphenyl)sulfonylpyrrole.

Molecular Properties

Compound Name2-(3-bromopropylsulfanyl)-1-(4-methylphenyl)sulfonylpyrrole
PubChem CID13167603
Molecular FormulaC14H16BrNO2S2
Molecular Weight374.33 g/mol
Exact Mass372.98
IUPAC Name2-(3-bromopropylsulfanyl)-1-(4-methylphenyl)sulfonylpyrrole
SMILESCc1ccc(S(=O)(=O)n2cccc2SCCCBr)cc1
InChIInChI=1S/C14H16BrNO2S2/c1-12-5-7-13(8-6-12)20(17,18)16-10-2-4-14(16)19-11-3-9-15/h2,4-8,10H,3,9,11H2,1H3
InChIKeyQTYJWTVILJTYDZ-UHFFFAOYSA-N
XLogP3.91
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.33
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]sulfanylacetic acid
CID 13167607
2-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrole
CID 102520229
2-methyl-1-(4-methylphenyl)sulfonylpyrrole
CID 839845
2-[1-(4-methylphenyl)sulfonylpyrrol-2-yl]acetaldehyde
CID 89416848
ethyl 1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
CID 10851265
1,3-bis[1-(4-methylphenyl)sulfonylpyrrol-2-yl]-3-phenylpropan-1-one
CID 101387780
4-(bromomethyl)-1-(4-methylphenyl)sulfonylindole
CID 13044879
2,3-dimethyl-1-(4-methylphenyl)sulfonylpyrrole
CID 102326520
1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazocine
CID 12641448
2-(4-methylphenyl)-1-(4-methylphenyl)sulfonylimidazole
CID 110537991
3,3-bis(bromomethyl)-1-(4-methylphenyl)sulfonylazetidine
CID 56776985
3,6,9-tris-(4-methylphenyl)sulfonyl-3,6,9-triazatetracyclo[6.1.0.02,4.05,7]nonane
CID 12599628

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropylsulfanyl)-1-(4-methylphenyl)sulfonylpyrrole?
The IUPAC name of 2-(3-bromopropylsulfanyl)-1-(4-methylphenyl)sulfonylpyrrole (CID 13167603) is 2-(3-bromopropylsulfanyl)-1-(4-methylphenyl)sulfonylpyrrole.
What is the SMILES notation for 2-(3-bromopropylsulfanyl)-1-(4-methylphenyl)sulfonylpyrrole?
The canonical SMILES for 2-(3-bromopropylsulfanyl)-1-(4-methylphenyl)sulfonylpyrrole is Cc1ccc(S(=O)(=O)n2cccc2SCCCBr)cc1.
What is the InChIKey of 2-(3-bromopropylsulfanyl)-1-(4-methylphenyl)sulfonylpyrrole?
The InChIKey is QTYJWTVILJTYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO2S2/c1-12-5-7-13(8-6-12)20(17,18)16-10-2-4-14(16)19-11-3-9-15/h2,4-8,10H,3,9,11H2,1H3.
What are the key properties of 2-(3-bromopropylsulfanyl)-1-(4-methylphenyl)sulfonylpyrrole?
2-(3-bromopropylsulfanyl)-1-(4-methylphenyl)sulfonylpyrrole has a molecular weight of 374.33 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropylsulfanyl)-1-(4-methylphenyl)sulfonylpyrrole is sourced from PubChem (CID 13167603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).