3-bromo-4-(3-methoxy-3-methylbutyl)sulfanylaniline

C12H18BrNOS — CID 103034020

IUPAC3-bromo-4-(3-methoxy-3-methylbutyl)sulfanylaniline
SMILESCOC(C)(C)CCSc1ccc(N)cc1Br
InChIInChI=1S/C12H18BrNOS/c1-12(2,15-3)6-7-16-11-5-4-9(14)8-10(11)13/h4-5,8H,6-7,14H2,1-3H3
InChIKeyOSPMFAKWYSAJRP-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.94
Rot. Bonds5

About 3-bromo-4-(3-methoxy-3-methylbutyl)sulfanylaniline

3-bromo-4-(3-methoxy-3-methylbutyl)sulfanylaniline (PubChem CID 103034020) has the molecular formula C12H18BrNOS and a molecular weight of 304.25 g/mol. Its IUPAC name is 3-bromo-4-(3-methoxy-3-methylbutyl)sulfanylaniline.

Molecular Properties

Compound Name3-bromo-4-(3-methoxy-3-methylbutyl)sulfanylaniline
PubChem CID103034020
Molecular FormulaC12H18BrNOS
Molecular Weight304.25 g/mol
Exact Mass303.03
IUPAC Name3-bromo-4-(3-methoxy-3-methylbutyl)sulfanylaniline
SMILESCOC(C)(C)CCSc1ccc(N)cc1Br
InChIInChI=1S/C12H18BrNOS/c1-12(2,15-3)6-7-16-11-5-4-9(14)8-10(11)13/h4-5,8H,6-7,14H2,1-3H3
InChIKeyOSPMFAKWYSAJRP-UHFFFAOYSA-N
XLogP3.94
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3-methoxy-3-methylbutyl)sulfanylaniline?
The IUPAC name of 3-bromo-4-(3-methoxy-3-methylbutyl)sulfanylaniline (CID 103034020) is 3-bromo-4-(3-methoxy-3-methylbutyl)sulfanylaniline.
What is the SMILES notation for 3-bromo-4-(3-methoxy-3-methylbutyl)sulfanylaniline?
The canonical SMILES for 3-bromo-4-(3-methoxy-3-methylbutyl)sulfanylaniline is COC(C)(C)CCSc1ccc(N)cc1Br.
What is the InChIKey of 3-bromo-4-(3-methoxy-3-methylbutyl)sulfanylaniline?
The InChIKey is OSPMFAKWYSAJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNOS/c1-12(2,15-3)6-7-16-11-5-4-9(14)8-10(11)13/h4-5,8H,6-7,14H2,1-3H3.
What are the key properties of 3-bromo-4-(3-methoxy-3-methylbutyl)sulfanylaniline?
3-bromo-4-(3-methoxy-3-methylbutyl)sulfanylaniline has a molecular weight of 304.25 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3-methoxy-3-methylbutyl)sulfanylaniline is sourced from PubChem (CID 103034020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).