4-[2-(3-bromothiophen-2-yl)-2-chloroethyl]pyridine

C11H9BrClNS — CID 66460593

IUPAC4-[2-(3-bromothiophen-2-yl)-2-chloroethyl]pyridine
SMILESClC(Cc1ccncc1)c1sccc1Br
InChIInChI=1S/C11H9BrClNS/c12-9-3-6-15-11(9)10(13)7-8-1-4-14-5-2-8/h1-6,10H,7H2
InChIKeySMPWYKZTVXCOGR-UHFFFAOYSA-N
MW302.62 g/mol
LogP4.43
Rot. Bonds3

About 4-[2-(3-bromothiophen-2-yl)-2-chloroethyl]pyridine

4-[2-(3-bromothiophen-2-yl)-2-chloroethyl]pyridine (PubChem CID 66460593) has the molecular formula C11H9BrClNS and a molecular weight of 302.62 g/mol. Its IUPAC name is 4-[2-(3-bromothiophen-2-yl)-2-chloroethyl]pyridine.

Molecular Properties

Compound Name4-[2-(3-bromothiophen-2-yl)-2-chloroethyl]pyridine
PubChem CID66460593
Molecular FormulaC11H9BrClNS
Molecular Weight302.62 g/mol
Exact Mass300.93
IUPAC Name4-[2-(3-bromothiophen-2-yl)-2-chloroethyl]pyridine
SMILESClC(Cc1ccncc1)c1sccc1Br
InChIInChI=1S/C11H9BrClNS/c12-9-3-6-15-11(9)10(13)7-8-1-4-14-5-2-8/h1-6,10H,7H2
InChIKeySMPWYKZTVXCOGR-UHFFFAOYSA-N
XLogP4.43
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.62
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromothiophen-2-yl)-2-chloroethyl]pyridine?
The IUPAC name of 4-[2-(3-bromothiophen-2-yl)-2-chloroethyl]pyridine (CID 66460593) is 4-[2-(3-bromothiophen-2-yl)-2-chloroethyl]pyridine.
What is the SMILES notation for 4-[2-(3-bromothiophen-2-yl)-2-chloroethyl]pyridine?
The canonical SMILES for 4-[2-(3-bromothiophen-2-yl)-2-chloroethyl]pyridine is ClC(Cc1ccncc1)c1sccc1Br.
What is the InChIKey of 4-[2-(3-bromothiophen-2-yl)-2-chloroethyl]pyridine?
The InChIKey is SMPWYKZTVXCOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClNS/c12-9-3-6-15-11(9)10(13)7-8-1-4-14-5-2-8/h1-6,10H,7H2.
What are the key properties of 4-[2-(3-bromothiophen-2-yl)-2-chloroethyl]pyridine?
4-[2-(3-bromothiophen-2-yl)-2-chloroethyl]pyridine has a molecular weight of 302.62 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromothiophen-2-yl)-2-chloroethyl]pyridine is sourced from PubChem (CID 66460593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).