2-chloro-5-propan-2-ylthiophene;cumene;1-fluoro-3-propan-2-ylbenzene;2-fluoro-5-propan-2-ylthiophene;1-isocyano-3-propan-2-ylbenzene;2-isocyano-5-propan-2-ylthiophene;2-methyl-5-propan-2-ylthiophene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;1-propan-2-ylpyrrole;2-propan-2-ylthiophene

C88H116ClF2N5S5 — CID 167681629

IUPAC2-chloro-5-propan-2-ylthiophene;cumene;1-fluoro-3-propan-2-ylbenzene;2-fluoro-5-propan-2-ylthiophene;1-isocyano-3-propan-2-ylbenzene;2-isocyano-5-propan-2-ylthiophene;2-methyl-5-propan-2-ylthiophene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;1-propan-2-ylpyrrole;2-propan-2-ylthiophene
SMILESCC(C)c1ccc(Cl)s1.CC(C)c1ccc(F)s1.CC(C)c1cccc(F)c1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1cccs1.CC(C)n1cccc1.Cc1ccc(C(C)C)s1.[C-]#[N+]c1ccc(C(C)C)s1.[C-]#[N+]c1cccc(C(C)C)c1
InChIInChI=1S/C10H11N.C9H11F.C9H12.C8H9NS.2C8H11N.C8H12S.C7H9ClS.C7H9FS.C7H11N.C7H10S/c1-8(2)9-5-4-6-10(7-9)11-3;1-7(2)8-4-3-5-9(10)6-8;1-8(2)9-6-4-3-5-7-9;1-6(2)7-4-5-8(9-3)10-7;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)8-5-4-7(3)9-8;2*1-5(2)6-3-4-7(8)9-6;1-7(2)8-5-3-4-6-8;1-6(2)7-4-3-5-8-7/h4-8H,1-2H3;3-7H,1-2H3;3-8H,1-2H3;4-6H,1-2H3;2*3-7H,1-2H3;4-6H,1-3H3;2*3-5H,1-2H3;3-7H,1-2H3;3-6H,1-2H3
InChIKeyVPYJTUBXHOKJPL-UHFFFAOYSA-N
MW1477.71 g/mol
LogP31.61
Rot. Bonds11

About 2-chloro-5-propan-2-ylthiophene;cumene;1-fluoro-3-propan-2-ylbenzene;2-fluoro-5-propan-2-ylthiophene;1-isocyano-3-propan-2-ylbenzene;2-isocyano-5-propan-2-ylthiophene;2-methyl-5-propan-2-ylthiophene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;1-propan-2-ylpyrrole;2-propan-2-ylthiophene

2-chloro-5-propan-2-ylthiophene;cumene;1-fluoro-3-propan-2-ylbenzene;2-fluoro-5-propan-2-ylthiophene;1-isocyano-3-propan-2-ylbenzene;2-isocyano-5-propan-2-ylthiophene;2-methyl-5-propan-2-ylthiophene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;1-propan-2-ylpyrrole;2-propan-2-ylthiophene (PubChem CID 167681629) has the molecular formula C88H116ClF2N5S5 and a molecular weight of 1477.71 g/mol. Its IUPAC name is 2-chloro-5-propan-2-ylthiophene;cumene;1-fluoro-3-propan-2-ylbenzene;2-fluoro-5-propan-2-ylthiophene;1-isocyano-3-propan-2-ylbenzene;2-isocyano-5-propan-2-ylthiophene;2-methyl-5-propan-2-ylthiophene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;1-propan-2-ylpyrrole;2-propan-2-ylthiophene.

Molecular Properties

Compound Name2-chloro-5-propan-2-ylthiophene;cumene;1-fluoro-3-propan-2-ylbenzene;2-fluoro-5-propan-2-ylthiophene;1-isocyano-3-propan-2-ylbenzene;2-isocyano-5-propan-2-ylthiophene;2-methyl-5-propan-2-ylthiophene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;1-propan-2-ylpyrrole;2-propan-2-ylthiophene
PubChem CID167681629
Molecular FormulaC88H116ClF2N5S5
Molecular Weight1477.71 g/mol
Exact Mass1475.75
IUPAC Name2-chloro-5-propan-2-ylthiophene;cumene;1-fluoro-3-propan-2-ylbenzene;2-fluoro-5-propan-2-ylthiophene;1-isocyano-3-propan-2-ylbenzene;2-isocyano-5-propan-2-ylthiophene;2-methyl-5-propan-2-ylthiophene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;1-propan-2-ylpyrrole;2-propan-2-ylthiophene
SMILESCC(C)c1ccc(Cl)s1.CC(C)c1ccc(F)s1.CC(C)c1cccc(F)c1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1cccs1.CC(C)n1cccc1.Cc1ccc(C(C)C)s1.[C-]#[N+]c1ccc(C(C)C)s1.[C-]#[N+]c1cccc(C(C)C)c1
InChIInChI=1S/C10H11N.C9H11F.C9H12.C8H9NS.2C8H11N.C8H12S.C7H9ClS.C7H9FS.C7H11N.C7H10S/c1-8(2)9-5-4-6-10(7-9)11-3;1-7(2)8-4-3-5-9(10)6-8;1-8(2)9-6-4-3-5-7-9;1-6(2)7-4-5-8(9-3)10-7;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)8-5-4-7(3)9-8;2*1-5(2)6-3-4-7(8)9-6;1-7(2)8-5-3-4-6-8;1-6(2)7-4-3-5-8-7/h4-8H,1-2H3;3-7H,1-2H3;3-8H,1-2H3;4-6H,1-2H3;2*3-7H,1-2H3;4-6H,1-3H3;2*3-5H,1-2H3;3-7H,1-2H3;3-6H,1-2H3
InChIKeyVPYJTUBXHOKJPL-UHFFFAOYSA-N
XLogP31.61
TPSA39.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001477.71
LogP ≤ 531.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-chloro-5-propan-2-ylthiophene;cumene;1-fluoro-3-propan-2-ylbenzene;2-fluoro-5-propan-2-ylthiophene;1-isocyano-3-propan-2-ylbenzene;2-isocyano-5-propan-2-ylthiophene;2-methyl-5-propan-2-ylthiophene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;1-propan-2-ylpyrrole;2-propan-2-ylthiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-propan-2-ylthiophene;cumene;1-fluoro-3-propan-2-ylbenzene;2-fluoro-5-propan-2-ylthiophene;1-isocyano-3-propan-2-ylbenzene;2-isocyano-5-propan-2-ylthiophene;2-methyl-5-propan-2-ylthiophene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;1-propan-2-ylpyrrole;2-propan-2-ylthiophene?
The IUPAC name of 2-chloro-5-propan-2-ylthiophene;cumene;1-fluoro-3-propan-2-ylbenzene;2-fluoro-5-propan-2-ylthiophene;1-isocyano-3-propan-2-ylbenzene;2-isocyano-5-propan-2-ylthiophene;2-methyl-5-propan-2-ylthiophene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;1-propan-2-ylpyrrole;2-propan-2-ylthiophene (CID 167681629) is 2-chloro-5-propan-2-ylthiophene;cumene;1-fluoro-3-propan-2-ylbenzene;2-fluoro-5-propan-2-ylthiophene;1-isocyano-3-propan-2-ylbenzene;2-isocyano-5-propan-2-ylthiophene;2-methyl-5-propan-2-ylthiophene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;1-propan-2-ylpyrrole;2-propan-2-ylthiophene.
What is the SMILES notation for 2-chloro-5-propan-2-ylthiophene;cumene;1-fluoro-3-propan-2-ylbenzene;2-fluoro-5-propan-2-ylthiophene;1-isocyano-3-propan-2-ylbenzene;2-isocyano-5-propan-2-ylthiophene;2-methyl-5-propan-2-ylthiophene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;1-propan-2-ylpyrrole;2-propan-2-ylthiophene?
The canonical SMILES for 2-chloro-5-propan-2-ylthiophene;cumene;1-fluoro-3-propan-2-ylbenzene;2-fluoro-5-propan-2-ylthiophene;1-isocyano-3-propan-2-ylbenzene;2-isocyano-5-propan-2-ylthiophene;2-methyl-5-propan-2-ylthiophene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;1-propan-2-ylpyrrole;2-propan-2-ylthiophene is CC(C)c1ccc(Cl)s1.CC(C)c1ccc(F)s1.CC(C)c1cccc(F)c1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC(C)c1cccnc1.CC(C)c1cccs1.CC(C)n1cccc1.Cc1ccc(C(C)C)s1.[C-]#[N+]c1ccc(C(C)C)s1.[C-]#[N+]c1cccc(C(C)C)c1.
What is the InChIKey of 2-chloro-5-propan-2-ylthiophene;cumene;1-fluoro-3-propan-2-ylbenzene;2-fluoro-5-propan-2-ylthiophene;1-isocyano-3-propan-2-ylbenzene;2-isocyano-5-propan-2-ylthiophene;2-methyl-5-propan-2-ylthiophene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;1-propan-2-ylpyrrole;2-propan-2-ylthiophene?
The InChIKey is VPYJTUBXHOKJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N.C9H11F.C9H12.C8H9NS.2C8H11N.C8H12S.C7H9ClS.C7H9FS.C7H11N.C7H10S/c1-8(2)9-5-4-6-10(7-9)11-3;1-7(2)8-4-3-5-9(10)6-8;1-8(2)9-6-4-3-5-7-9;1-6(2)7-4-5-8(9-3)10-7;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8;1-6(2)8-5-4-7(3)9-8;2*1-5(2)6-3-4-7(8)9-6;1-7(2)8-5-3-4-6-8;1-6(2)7-4-3-5-8-7/h4-8H,1-2H3;3-7H,1-2H3;3-8H,1-2H3;4-6H,1-2H3;2*3-7H,1-2H3;4-6H,1-3H3;2*3-5H,1-2H3;3-7H,1-2H3;3-6H,1-2H3.
What are the key properties of 2-chloro-5-propan-2-ylthiophene;cumene;1-fluoro-3-propan-2-ylbenzene;2-fluoro-5-propan-2-ylthiophene;1-isocyano-3-propan-2-ylbenzene;2-isocyano-5-propan-2-ylthiophene;2-methyl-5-propan-2-ylthiophene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;1-propan-2-ylpyrrole;2-propan-2-ylthiophene?
2-chloro-5-propan-2-ylthiophene;cumene;1-fluoro-3-propan-2-ylbenzene;2-fluoro-5-propan-2-ylthiophene;1-isocyano-3-propan-2-ylbenzene;2-isocyano-5-propan-2-ylthiophene;2-methyl-5-propan-2-ylthiophene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;1-propan-2-ylpyrrole;2-propan-2-ylthiophene has a molecular weight of 1477.71 g/mol, XLogP of 31.61, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-propan-2-ylthiophene;cumene;1-fluoro-3-propan-2-ylbenzene;2-fluoro-5-propan-2-ylthiophene;1-isocyano-3-propan-2-ylbenzene;2-isocyano-5-propan-2-ylthiophene;2-methyl-5-propan-2-ylthiophene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;1-propan-2-ylpyrrole;2-propan-2-ylthiophene is sourced from PubChem (CID 167681629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).