N-(3-bromo-5-chloro-4-methylphenyl)sulfanylethanamine

C9H11BrClNS — CID 170743765

IUPACN-(3-bromo-5-chloro-4-methylphenyl)sulfanylethanamine
SMILESCCNSc1cc(Cl)c(C)c(Br)c1
InChIInChI=1S/C9H11BrClNS/c1-3-12-13-7-4-8(10)6(2)9(11)5-7/h4-5,12H,3H2,1-2H3
InChIKeyXTHFYPQIIBUQQH-UHFFFAOYSA-N
MW280.62 g/mol
LogP4.03
Rot. Bonds3

About N-(3-bromo-5-chloro-4-methylphenyl)sulfanylethanamine

N-(3-bromo-5-chloro-4-methylphenyl)sulfanylethanamine (PubChem CID 170743765) has the molecular formula C9H11BrClNS and a molecular weight of 280.62 g/mol. Its IUPAC name is N-(3-bromo-5-chloro-4-methylphenyl)sulfanylethanamine.

Molecular Properties

Compound NameN-(3-bromo-5-chloro-4-methylphenyl)sulfanylethanamine
PubChem CID170743765
Molecular FormulaC9H11BrClNS
Molecular Weight280.62 g/mol
Exact Mass278.95
IUPAC NameN-(3-bromo-5-chloro-4-methylphenyl)sulfanylethanamine
SMILESCCNSc1cc(Cl)c(C)c(Br)c1
InChIInChI=1S/C9H11BrClNS/c1-3-12-13-7-4-8(10)6(2)9(11)5-7/h4-5,12H,3H2,1-2H3
InChIKeyXTHFYPQIIBUQQH-UHFFFAOYSA-N
XLogP4.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.62
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-tert-butyl-5-chloro-4-methylbenzenesulfonamide
CID 170743837

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-chloro-4-methylphenyl)sulfanylethanamine?
The IUPAC name of N-(3-bromo-5-chloro-4-methylphenyl)sulfanylethanamine (CID 170743765) is N-(3-bromo-5-chloro-4-methylphenyl)sulfanylethanamine.
What is the SMILES notation for N-(3-bromo-5-chloro-4-methylphenyl)sulfanylethanamine?
The canonical SMILES for N-(3-bromo-5-chloro-4-methylphenyl)sulfanylethanamine is CCNSc1cc(Cl)c(C)c(Br)c1.
What is the InChIKey of N-(3-bromo-5-chloro-4-methylphenyl)sulfanylethanamine?
The InChIKey is XTHFYPQIIBUQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClNS/c1-3-12-13-7-4-8(10)6(2)9(11)5-7/h4-5,12H,3H2,1-2H3.
What are the key properties of N-(3-bromo-5-chloro-4-methylphenyl)sulfanylethanamine?
N-(3-bromo-5-chloro-4-methylphenyl)sulfanylethanamine has a molecular weight of 280.62 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-chloro-4-methylphenyl)sulfanylethanamine is sourced from PubChem (CID 170743765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).