1-bromo-2-fluorobenzene;2-methylpropane;1-sulfanyl-2,5-dihydropyrrole

C14H21BrFNS — CID 168987799

IUPAC1-bromo-2-fluorobenzene;2-methylpropane;1-sulfanyl-2,5-dihydropyrrole
SMILESCC(C)C.Fc1ccccc1Br.SN1CC=CC1
InChIInChI=1S/C6H4BrF.C4H7NS.C4H10/c7-5-3-1-2-4-6(5)8;6-5-3-1-2-4-5;1-4(2)3/h1-4H;1-2,6H,3-4H2;4H,1-3H3
InChIKeyMSBLAKQGQWFZQP-UHFFFAOYSA-N
MW334.30 g/mol
LogP4.95
Rot. Bonds

About 1-bromo-2-fluorobenzene;2-methylpropane;1-sulfanyl-2,5-dihydropyrrole

1-bromo-2-fluorobenzene;2-methylpropane;1-sulfanyl-2,5-dihydropyrrole (PubChem CID 168987799) has the molecular formula C14H21BrFNS and a molecular weight of 334.30 g/mol. Its IUPAC name is 1-bromo-2-fluorobenzene;2-methylpropane;1-sulfanyl-2,5-dihydropyrrole.

Molecular Properties

Compound Name1-bromo-2-fluorobenzene;2-methylpropane;1-sulfanyl-2,5-dihydropyrrole
PubChem CID168987799
Molecular FormulaC14H21BrFNS
Molecular Weight334.30 g/mol
Exact Mass333.06
IUPAC Name1-bromo-2-fluorobenzene;2-methylpropane;1-sulfanyl-2,5-dihydropyrrole
SMILESCC(C)C.Fc1ccccc1Br.SN1CC=CC1
InChIInChI=1S/C6H4BrF.C4H7NS.C4H10/c7-5-3-1-2-4-6(5)8;6-5-3-1-2-4-5;1-4(2)3/h1-4H;1-2,6H,3-4H2;4H,1-3H3
InChIKeyMSBLAKQGQWFZQP-UHFFFAOYSA-N
XLogP4.95
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluorobenzene;2-methylpropane;1-sulfanyl-2,5-dihydropyrrole?
The IUPAC name of 1-bromo-2-fluorobenzene;2-methylpropane;1-sulfanyl-2,5-dihydropyrrole (CID 168987799) is 1-bromo-2-fluorobenzene;2-methylpropane;1-sulfanyl-2,5-dihydropyrrole.
What is the SMILES notation for 1-bromo-2-fluorobenzene;2-methylpropane;1-sulfanyl-2,5-dihydropyrrole?
The canonical SMILES for 1-bromo-2-fluorobenzene;2-methylpropane;1-sulfanyl-2,5-dihydropyrrole is CC(C)C.Fc1ccccc1Br.SN1CC=CC1.
What is the InChIKey of 1-bromo-2-fluorobenzene;2-methylpropane;1-sulfanyl-2,5-dihydropyrrole?
The InChIKey is MSBLAKQGQWFZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrF.C4H7NS.C4H10/c7-5-3-1-2-4-6(5)8;6-5-3-1-2-4-5;1-4(2)3/h1-4H;1-2,6H,3-4H2;4H,1-3H3.
What are the key properties of 1-bromo-2-fluorobenzene;2-methylpropane;1-sulfanyl-2,5-dihydropyrrole?
1-bromo-2-fluorobenzene;2-methylpropane;1-sulfanyl-2,5-dihydropyrrole has a molecular weight of 334.30 g/mol, XLogP of 4.95, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-fluorobenzene;2-methylpropane;1-sulfanyl-2,5-dihydropyrrole is sourced from PubChem (CID 168987799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).