5-bromo-2-prop-2-ynylsulfanylaniline

C9H8BrNS — CID 43306186

IUPAC5-bromo-2-prop-2-ynylsulfanylaniline
SMILESC#CCSc1ccc(Br)cc1N
InChIInChI=1S/C9H8BrNS/c1-2-5-12-9-4-3-7(10)6-8(9)11/h1,3-4,6H,5,11H2
InChIKeyXNVWIZPGKWUASJ-UHFFFAOYSA-N
MW242.14 g/mol
LogP2.76
Rot. Bonds2

About 5-bromo-2-prop-2-ynylsulfanylaniline

5-bromo-2-prop-2-ynylsulfanylaniline (PubChem CID 43306186) has the molecular formula C9H8BrNS and a molecular weight of 242.14 g/mol. Its IUPAC name is 5-bromo-2-prop-2-ynylsulfanylaniline.

Molecular Properties

Compound Name5-bromo-2-prop-2-ynylsulfanylaniline
PubChem CID43306186
Molecular FormulaC9H8BrNS
Molecular Weight242.14 g/mol
Exact Mass240.96
IUPAC Name5-bromo-2-prop-2-ynylsulfanylaniline
SMILESC#CCSc1ccc(Br)cc1N
InChIInChI=1S/C9H8BrNS/c1-2-5-12-9-4-3-7(10)6-8(9)11/h1,3-4,6H,5,11H2
InChIKeyXNVWIZPGKWUASJ-UHFFFAOYSA-N
XLogP2.76
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.14
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(methoxymethylsulfanyl)aniline
CID 65364514
5-bromo-2-(3-chloropropylsulfanyl)aniline
CID 22735760
5-bromo-2-(3-chloropropylsulfanyl)aniline;hydrochloride
CID 69183094
5-bromo-2-octylsulfanylaniline
CID 43306029
5-bromo-2-decylsulfanylaniline
CID 55222801
5-bromo-2-[(5-bromofuran-2-yl)methylsulfanyl]aniline
CID 43306013
5-bromo-2-prop-2-ynoxyaniline
CID 65430515
5-bromo-2-(3-pyrrolidin-1-ylpropylsulfanyl)aniline
CID 54961067
5-bromo-2-(2,3-dichloroprop-2-enylsulfanyl)aniline
CID 79172954
5-bromo-2-(3-methylbut-3-enylsulfanyl)aniline
CID 114472724
2-(2-amino-4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone
CID 43306100
5-bromo-2-[2-(1-methylpiperidin-2-yl)ethylsulfanyl]aniline
CID 43305678

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-prop-2-ynylsulfanylaniline?
The IUPAC name of 5-bromo-2-prop-2-ynylsulfanylaniline (CID 43306186) is 5-bromo-2-prop-2-ynylsulfanylaniline.
What is the SMILES notation for 5-bromo-2-prop-2-ynylsulfanylaniline?
The canonical SMILES for 5-bromo-2-prop-2-ynylsulfanylaniline is C#CCSc1ccc(Br)cc1N.
What is the InChIKey of 5-bromo-2-prop-2-ynylsulfanylaniline?
The InChIKey is XNVWIZPGKWUASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNS/c1-2-5-12-9-4-3-7(10)6-8(9)11/h1,3-4,6H,5,11H2.
What are the key properties of 5-bromo-2-prop-2-ynylsulfanylaniline?
5-bromo-2-prop-2-ynylsulfanylaniline has a molecular weight of 242.14 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-prop-2-ynylsulfanylaniline is sourced from PubChem (CID 43306186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).