N-[(4-bromophenoxy)methylsulfanyl]-N-methylmethanamine

C9H12BrNOS — CID 140994919

IUPACN-[(4-bromophenoxy)methylsulfanyl]-N-methylmethanamine
SMILESCN(C)SCOc1ccc(Br)cc1
InChIInChI=1S/C9H12BrNOS/c1-11(2)13-7-12-9-5-3-8(10)4-6-9/h3-6H,7H2,1-2H3
InChIKeyHZHKFBKLAAHIMA-UHFFFAOYSA-N
MW262.17 g/mol
LogP3.00
Rot. Bonds4

About N-[(4-bromophenoxy)methylsulfanyl]-N-methylmethanamine

N-[(4-bromophenoxy)methylsulfanyl]-N-methylmethanamine (PubChem CID 140994919) has the molecular formula C9H12BrNOS and a molecular weight of 262.17 g/mol. Its IUPAC name is N-[(4-bromophenoxy)methylsulfanyl]-N-methylmethanamine.

Molecular Properties

Compound NameN-[(4-bromophenoxy)methylsulfanyl]-N-methylmethanamine
PubChem CID140994919
Molecular FormulaC9H12BrNOS
Molecular Weight262.17 g/mol
Exact Mass260.98
IUPAC NameN-[(4-bromophenoxy)methylsulfanyl]-N-methylmethanamine
SMILESCN(C)SCOc1ccc(Br)cc1
InChIInChI=1S/C9H12BrNOS/c1-11(2)13-7-12-9-5-3-8(10)4-6-9/h3-6H,7H2,1-2H3
InChIKeyHZHKFBKLAAHIMA-UHFFFAOYSA-N
XLogP3.00
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.17
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenoxy)methylsulfanyl]-N-methylmethanamine?
The IUPAC name of N-[(4-bromophenoxy)methylsulfanyl]-N-methylmethanamine (CID 140994919) is N-[(4-bromophenoxy)methylsulfanyl]-N-methylmethanamine.
What is the SMILES notation for N-[(4-bromophenoxy)methylsulfanyl]-N-methylmethanamine?
The canonical SMILES for N-[(4-bromophenoxy)methylsulfanyl]-N-methylmethanamine is CN(C)SCOc1ccc(Br)cc1.
What is the InChIKey of N-[(4-bromophenoxy)methylsulfanyl]-N-methylmethanamine?
The InChIKey is HZHKFBKLAAHIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNOS/c1-11(2)13-7-12-9-5-3-8(10)4-6-9/h3-6H,7H2,1-2H3.
What are the key properties of N-[(4-bromophenoxy)methylsulfanyl]-N-methylmethanamine?
N-[(4-bromophenoxy)methylsulfanyl]-N-methylmethanamine has a molecular weight of 262.17 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenoxy)methylsulfanyl]-N-methylmethanamine is sourced from PubChem (CID 140994919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).