3-bromo-4-(cyclopropylmethylsulfinyl)aniline

C10H12BrNOS — CID 82840606

IUPAC3-bromo-4-(cyclopropylmethylsulfinyl)aniline
SMILESNc1ccc(S(=O)CC2CC2)c(Br)c1
InChIInChI=1S/C10H12BrNOS/c11-9-5-8(12)3-4-10(9)14(13)6-7-1-2-7/h3-5,7H,1-2,6,12H2
InChIKeyNFYXJHYEZUZWOO-UHFFFAOYSA-N
MW274.18 g/mol
LogP2.55
Rot. Bonds3

About 3-bromo-4-(cyclopropylmethylsulfinyl)aniline

3-bromo-4-(cyclopropylmethylsulfinyl)aniline (PubChem CID 82840606) has the molecular formula C10H12BrNOS and a molecular weight of 274.18 g/mol. Its IUPAC name is 3-bromo-4-(cyclopropylmethylsulfinyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(cyclopropylmethylsulfinyl)aniline
PubChem CID82840606
Molecular FormulaC10H12BrNOS
Molecular Weight274.18 g/mol
Exact Mass272.98
IUPAC Name3-bromo-4-(cyclopropylmethylsulfinyl)aniline
SMILESNc1ccc(S(=O)CC2CC2)c(Br)c1
InChIInChI=1S/C10H12BrNOS/c11-9-5-8(12)3-4-10(9)14(13)6-7-1-2-7/h3-5,7H,1-2,6,12H2
InChIKeyNFYXJHYEZUZWOO-UHFFFAOYSA-N
XLogP2.55
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 52.55
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-(cyclopropylmethylsulfinyl)aniline?
The IUPAC name of 3-bromo-4-(cyclopropylmethylsulfinyl)aniline (CID 82840606) is 3-bromo-4-(cyclopropylmethylsulfinyl)aniline.
What is the SMILES notation for 3-bromo-4-(cyclopropylmethylsulfinyl)aniline?
The canonical SMILES for 3-bromo-4-(cyclopropylmethylsulfinyl)aniline is Nc1ccc(S(=O)CC2CC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(cyclopropylmethylsulfinyl)aniline?
The InChIKey is NFYXJHYEZUZWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNOS/c11-9-5-8(12)3-4-10(9)14(13)6-7-1-2-7/h3-5,7H,1-2,6,12H2.
What are the key properties of 3-bromo-4-(cyclopropylmethylsulfinyl)aniline?
3-bromo-4-(cyclopropylmethylsulfinyl)aniline has a molecular weight of 274.18 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(cyclopropylmethylsulfinyl)aniline is sourced from PubChem (CID 82840606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).