[4-[(2-bromophenyl)sulfinylmethyl]-2-pyridinyl]methanamine

C13H13BrN2OS — CID 81328757

IUPAC[4-[(2-bromophenyl)sulfinylmethyl]-2-pyridinyl]methanamine
SMILESNCc1cc(CS(=O)c2ccccc2Br)ccn1
InChIInChI=1S/C13H13BrN2OS/c14-12-3-1-2-4-13(12)18(17)9-10-5-6-16-11(7-10)8-15/h1-7H,8-9,15H2
InChIKeyHRBPNVDBJZYNCY-UHFFFAOYSA-N
MW325.23 g/mol
LogP2.61
Rot. Bonds4

About [4-[(2-bromophenyl)sulfinylmethyl]-2-pyridinyl]methanamine

[4-[(2-bromophenyl)sulfinylmethyl]-2-pyridinyl]methanamine (PubChem CID 81328757) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is [4-[(2-bromophenyl)sulfinylmethyl]-2-pyridinyl]methanamine.

Molecular Properties

Compound Name[4-[(2-bromophenyl)sulfinylmethyl]-2-pyridinyl]methanamine
PubChem CID81328757
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name[4-[(2-bromophenyl)sulfinylmethyl]-2-pyridinyl]methanamine
SMILESNCc1cc(CS(=O)c2ccccc2Br)ccn1
InChIInChI=1S/C13H13BrN2OS/c14-12-3-1-2-4-13(12)18(17)9-10-5-6-16-11(7-10)8-15/h1-7H,8-9,15H2
InChIKeyHRBPNVDBJZYNCY-UHFFFAOYSA-N
XLogP2.61
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromophenyl)sulfinylmethyl]-2-pyridinyl]methanamine?
The IUPAC name of [4-[(2-bromophenyl)sulfinylmethyl]-2-pyridinyl]methanamine (CID 81328757) is [4-[(2-bromophenyl)sulfinylmethyl]-2-pyridinyl]methanamine.
What is the SMILES notation for [4-[(2-bromophenyl)sulfinylmethyl]-2-pyridinyl]methanamine?
The canonical SMILES for [4-[(2-bromophenyl)sulfinylmethyl]-2-pyridinyl]methanamine is NCc1cc(CS(=O)c2ccccc2Br)ccn1.
What is the InChIKey of [4-[(2-bromophenyl)sulfinylmethyl]-2-pyridinyl]methanamine?
The InChIKey is HRBPNVDBJZYNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c14-12-3-1-2-4-13(12)18(17)9-10-5-6-16-11(7-10)8-15/h1-7H,8-9,15H2.
What are the key properties of [4-[(2-bromophenyl)sulfinylmethyl]-2-pyridinyl]methanamine?
[4-[(2-bromophenyl)sulfinylmethyl]-2-pyridinyl]methanamine has a molecular weight of 325.23 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-bromophenyl)sulfinylmethyl]-2-pyridinyl]methanamine is sourced from PubChem (CID 81328757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).