S-(6-bromohexyl) ethanethioate;S-[6-[2-(1-methylimidazol-2-yl)imidazol-1-yl]hexyl] ethanethioate;1-methyl-2-(3H-pyrrol-2-yl)imidazole

C31H46BrN7O2S2 — CID 163872850

IUPACS-(6-bromohexyl) ethanethioate;S-[6-[2-(1-methylimidazol-2-yl)imidazol-1-yl]hexyl] ethanethioate;1-methyl-2-(3H-pyrrol-2-yl)imidazole
SMILESCC(=O)SCCCCCCBr.CC(=O)SCCCCCCn1ccnc1-c1nccn1C.Cn1ccnc1C1=NC=CC1
InChIInChI=1S/C15H22N4OS.C8H15BrOS.C8H9N3/c1-13(20)21-12-6-4-3-5-9-19-11-8-17-15(19)14-16-7-10-18(14)2;1-8(10)11-7-5-3-2-4-6-9;1-11-6-5-10-8(11)7-3-2-4-9-7/h7-8,10-11H,3-6,9,12H2,1-2H3;2-7H2,1H3;2,4-6H,3H2,1H3
InChIKeyPMIIOYCYDXRCEH-UHFFFAOYSA-N
MW692.79 g/mol
LogP7.47
Rot. Bonds15

About S-(6-bromohexyl) ethanethioate;S-[6-[2-(1-methylimidazol-2-yl)imidazol-1-yl]hexyl] ethanethioate;1-methyl-2-(3H-pyrrol-2-yl)imidazole

S-(6-bromohexyl) ethanethioate;S-[6-[2-(1-methylimidazol-2-yl)imidazol-1-yl]hexyl] ethanethioate;1-methyl-2-(3H-pyrrol-2-yl)imidazole (PubChem CID 163872850) has the molecular formula C31H46BrN7O2S2 and a molecular weight of 692.79 g/mol. Its IUPAC name is S-(6-bromohexyl) ethanethioate;S-[6-[2-(1-methylimidazol-2-yl)imidazol-1-yl]hexyl] ethanethioate;1-methyl-2-(3H-pyrrol-2-yl)imidazole.

Molecular Properties

Compound NameS-(6-bromohexyl) ethanethioate;S-[6-[2-(1-methylimidazol-2-yl)imidazol-1-yl]hexyl] ethanethioate;1-methyl-2-(3H-pyrrol-2-yl)imidazole
PubChem CID163872850
Molecular FormulaC31H46BrN7O2S2
Molecular Weight692.79 g/mol
Exact Mass691.23
IUPAC NameS-(6-bromohexyl) ethanethioate;S-[6-[2-(1-methylimidazol-2-yl)imidazol-1-yl]hexyl] ethanethioate;1-methyl-2-(3H-pyrrol-2-yl)imidazole
SMILESCC(=O)SCCCCCCBr.CC(=O)SCCCCCCn1ccnc1-c1nccn1C.Cn1ccnc1C1=NC=CC1
InChIInChI=1S/C15H22N4OS.C8H15BrOS.C8H9N3/c1-13(20)21-12-6-4-3-5-9-19-11-8-17-15(19)14-16-7-10-18(14)2;1-8(10)11-7-5-3-2-4-6-9;1-11-6-5-10-8(11)7-3-2-4-9-7/h7-8,10-11H,3-6,9,12H2,1-2H3;2-7H2,1H3;2,4-6H,3H2,1H3
InChIKeyPMIIOYCYDXRCEH-UHFFFAOYSA-N
XLogP7.47
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500692.79
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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CID 163768769
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CID 162702986
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CID 61069567
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Frequently Asked Questions

What is the IUPAC name of S-(6-bromohexyl) ethanethioate;S-[6-[2-(1-methylimidazol-2-yl)imidazol-1-yl]hexyl] ethanethioate;1-methyl-2-(3H-pyrrol-2-yl)imidazole?
The IUPAC name of S-(6-bromohexyl) ethanethioate;S-[6-[2-(1-methylimidazol-2-yl)imidazol-1-yl]hexyl] ethanethioate;1-methyl-2-(3H-pyrrol-2-yl)imidazole (CID 163872850) is S-(6-bromohexyl) ethanethioate;S-[6-[2-(1-methylimidazol-2-yl)imidazol-1-yl]hexyl] ethanethioate;1-methyl-2-(3H-pyrrol-2-yl)imidazole.
What is the SMILES notation for S-(6-bromohexyl) ethanethioate;S-[6-[2-(1-methylimidazol-2-yl)imidazol-1-yl]hexyl] ethanethioate;1-methyl-2-(3H-pyrrol-2-yl)imidazole?
The canonical SMILES for S-(6-bromohexyl) ethanethioate;S-[6-[2-(1-methylimidazol-2-yl)imidazol-1-yl]hexyl] ethanethioate;1-methyl-2-(3H-pyrrol-2-yl)imidazole is CC(=O)SCCCCCCBr.CC(=O)SCCCCCCn1ccnc1-c1nccn1C.Cn1ccnc1C1=NC=CC1.
What is the InChIKey of S-(6-bromohexyl) ethanethioate;S-[6-[2-(1-methylimidazol-2-yl)imidazol-1-yl]hexyl] ethanethioate;1-methyl-2-(3H-pyrrol-2-yl)imidazole?
The InChIKey is PMIIOYCYDXRCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS.C8H15BrOS.C8H9N3/c1-13(20)21-12-6-4-3-5-9-19-11-8-17-15(19)14-16-7-10-18(14)2;1-8(10)11-7-5-3-2-4-6-9;1-11-6-5-10-8(11)7-3-2-4-9-7/h7-8,10-11H,3-6,9,12H2,1-2H3;2-7H2,1H3;2,4-6H,3H2,1H3.
What are the key properties of S-(6-bromohexyl) ethanethioate;S-[6-[2-(1-methylimidazol-2-yl)imidazol-1-yl]hexyl] ethanethioate;1-methyl-2-(3H-pyrrol-2-yl)imidazole?
S-(6-bromohexyl) ethanethioate;S-[6-[2-(1-methylimidazol-2-yl)imidazol-1-yl]hexyl] ethanethioate;1-methyl-2-(3H-pyrrol-2-yl)imidazole has a molecular weight of 692.79 g/mol, XLogP of 7.47, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for S-(6-bromohexyl) ethanethioate;S-[6-[2-(1-methylimidazol-2-yl)imidazol-1-yl]hexyl] ethanethioate;1-methyl-2-(3H-pyrrol-2-yl)imidazole is sourced from PubChem (CID 163872850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).