3-bromo-4-[(4-tert-butylphenyl)sulfinylmethyl]aniline

C17H20BrNOS — CID 61289408

IUPAC3-bromo-4-[(4-tert-butylphenyl)sulfinylmethyl]aniline
SMILESCC(C)(C)c1ccc(S(=O)Cc2ccc(N)cc2Br)cc1
InChIInChI=1S/C17H20BrNOS/c1-17(2,3)13-5-8-15(9-6-13)21(20)11-12-4-7-14(19)10-16(12)18/h4-10H,11,19H2,1-3H3
InChIKeyGVNBSQXJYCRRSH-UHFFFAOYSA-N
MW366.32 g/mol
LogP4.64
Rot. Bonds3

About 3-bromo-4-[(4-tert-butylphenyl)sulfinylmethyl]aniline

3-bromo-4-[(4-tert-butylphenyl)sulfinylmethyl]aniline (PubChem CID 61289408) has the molecular formula C17H20BrNOS and a molecular weight of 366.32 g/mol. Its IUPAC name is 3-bromo-4-[(4-tert-butylphenyl)sulfinylmethyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(4-tert-butylphenyl)sulfinylmethyl]aniline
PubChem CID61289408
Molecular FormulaC17H20BrNOS
Molecular Weight366.32 g/mol
Exact Mass365.04
IUPAC Name3-bromo-4-[(4-tert-butylphenyl)sulfinylmethyl]aniline
SMILESCC(C)(C)c1ccc(S(=O)Cc2ccc(N)cc2Br)cc1
InChIInChI=1S/C17H20BrNOS/c1-17(2,3)13-5-8-15(9-6-13)21(20)11-12-4-7-14(19)10-16(12)18/h4-10H,11,19H2,1-3H3
InChIKeyGVNBSQXJYCRRSH-UHFFFAOYSA-N
XLogP4.64
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(4-tert-butylphenyl)sulfinylmethyl]aniline?
The IUPAC name of 3-bromo-4-[(4-tert-butylphenyl)sulfinylmethyl]aniline (CID 61289408) is 3-bromo-4-[(4-tert-butylphenyl)sulfinylmethyl]aniline.
What is the SMILES notation for 3-bromo-4-[(4-tert-butylphenyl)sulfinylmethyl]aniline?
The canonical SMILES for 3-bromo-4-[(4-tert-butylphenyl)sulfinylmethyl]aniline is CC(C)(C)c1ccc(S(=O)Cc2ccc(N)cc2Br)cc1.
What is the InChIKey of 3-bromo-4-[(4-tert-butylphenyl)sulfinylmethyl]aniline?
The InChIKey is GVNBSQXJYCRRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNOS/c1-17(2,3)13-5-8-15(9-6-13)21(20)11-12-4-7-14(19)10-16(12)18/h4-10H,11,19H2,1-3H3.
What are the key properties of 3-bromo-4-[(4-tert-butylphenyl)sulfinylmethyl]aniline?
3-bromo-4-[(4-tert-butylphenyl)sulfinylmethyl]aniline has a molecular weight of 366.32 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-tert-butylphenyl)sulfinylmethyl]aniline is sourced from PubChem (CID 61289408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).