3-bromo-4-[(3-methoxyphenyl)sulfinylmethyl]aniline

C14H14BrNO2S — CID 61303008

IUPAC3-bromo-4-[(3-methoxyphenyl)sulfinylmethyl]aniline
SMILESCOc1cccc(S(=O)Cc2ccc(N)cc2Br)c1
InChIInChI=1S/C14H14BrNO2S/c1-18-12-3-2-4-13(8-12)19(17)9-10-5-6-11(16)7-14(10)15/h2-8H,9,16H2,1H3
InChIKeySLBPAICXZDTFAC-UHFFFAOYSA-N
MW340.24 g/mol
LogP3.35
Rot. Bonds4

About 3-bromo-4-[(3-methoxyphenyl)sulfinylmethyl]aniline

3-bromo-4-[(3-methoxyphenyl)sulfinylmethyl]aniline (PubChem CID 61303008) has the molecular formula C14H14BrNO2S and a molecular weight of 340.24 g/mol. Its IUPAC name is 3-bromo-4-[(3-methoxyphenyl)sulfinylmethyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(3-methoxyphenyl)sulfinylmethyl]aniline
PubChem CID61303008
Molecular FormulaC14H14BrNO2S
Molecular Weight340.24 g/mol
Exact Mass338.99
IUPAC Name3-bromo-4-[(3-methoxyphenyl)sulfinylmethyl]aniline
SMILESCOc1cccc(S(=O)Cc2ccc(N)cc2Br)c1
InChIInChI=1S/C14H14BrNO2S/c1-18-12-3-2-4-13(8-12)19(17)9-10-5-6-11(16)7-14(10)15/h2-8H,9,16H2,1H3
InChIKeySLBPAICXZDTFAC-UHFFFAOYSA-N
XLogP3.35
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(3-methoxyphenyl)sulfinylmethyl]-3-methylphenyl]methanamine
CID 114486186
3-bromo-4-[(4-tert-butylphenyl)sulfinylmethyl]aniline
CID 61289408
[3-fluoro-4-[(3-methoxyphenyl)sulfinylmethyl]phenyl]methanamine
CID 81328422
3-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 81181267
3-[2-(3-methoxyphenyl)sulfinylethoxy]aniline
CID 61302237
3-bromo-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline
CID 61420019
(2-bromo-4-methoxyphenyl)methanesulfinic acid
CID 174497645
4-[(2-bromo-5-methoxyphenyl)methylsulfinyl]-3-chloroaniline
CID 81181801
3-bromo-4-(3-methoxypropylsulfinylmethyl)aniline
CID 63855959
4-[(3-chlorophenyl)sulfinylmethyl]-3-fluoroaniline
CID 64768903
4-fluoro-2-[(3-methoxyphenyl)sulfinylmethyl]benzonitrile
CID 107909363
4-[(3-methoxyphenyl)sulfinylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80727831

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-methoxyphenyl)sulfinylmethyl]aniline?
The IUPAC name of 3-bromo-4-[(3-methoxyphenyl)sulfinylmethyl]aniline (CID 61303008) is 3-bromo-4-[(3-methoxyphenyl)sulfinylmethyl]aniline.
What is the SMILES notation for 3-bromo-4-[(3-methoxyphenyl)sulfinylmethyl]aniline?
The canonical SMILES for 3-bromo-4-[(3-methoxyphenyl)sulfinylmethyl]aniline is COc1cccc(S(=O)Cc2ccc(N)cc2Br)c1.
What is the InChIKey of 3-bromo-4-[(3-methoxyphenyl)sulfinylmethyl]aniline?
The InChIKey is SLBPAICXZDTFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2S/c1-18-12-3-2-4-13(8-12)19(17)9-10-5-6-11(16)7-14(10)15/h2-8H,9,16H2,1H3.
What are the key properties of 3-bromo-4-[(3-methoxyphenyl)sulfinylmethyl]aniline?
3-bromo-4-[(3-methoxyphenyl)sulfinylmethyl]aniline has a molecular weight of 340.24 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(3-methoxyphenyl)sulfinylmethyl]aniline is sourced from PubChem (CID 61303008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).