3-bromo-5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline

C16H16BrNS — CID 103351167

IUPAC3-bromo-5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline
SMILESNc1cc(Br)cc(CSc2ccc3c(c2)CCC3)c1
InChIInChI=1S/C16H16BrNS/c17-14-6-11(7-15(18)9-14)10-19-16-5-4-12-2-1-3-13(12)8-16/h4-9H,1-3,10,18H2
InChIKeySQFZFUBTLWPDQD-UHFFFAOYSA-N
MW334.28 g/mol
LogP4.81
Rot. Bonds3

About 3-bromo-5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline

3-bromo-5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline (PubChem CID 103351167) has the molecular formula C16H16BrNS and a molecular weight of 334.28 g/mol. Its IUPAC name is 3-bromo-5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline
PubChem CID103351167
Molecular FormulaC16H16BrNS
Molecular Weight334.28 g/mol
Exact Mass333.02
IUPAC Name3-bromo-5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline
SMILESNc1cc(Br)cc(CSc2ccc3c(c2)CCC3)c1
InChIInChI=1S/C16H16BrNS/c17-14-6-11(7-15(18)9-14)10-19-16-5-4-12-2-1-3-13(12)8-16/h4-9H,1-3,10,18H2
InChIKeySQFZFUBTLWPDQD-UHFFFAOYSA-N
XLogP4.81
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9h-Fluoren-2-amine, 7-bromo-3-(methylthio)-
CID 178952
5-bromo-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-4-fluoroaniline
CID 66109795
3-Bromo-5-[(2-fluorophenyl)sulfanylmethyl]aniline
CID 103351137
3-Bromo-5-[(3-fluorophenyl)sulfanylmethyl]aniline
CID 103351222
3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2-fluoroaniline
CID 107349784
3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-5-fluoroaniline
CID 112647314
3-Bromo-5-[(4-fluorophenyl)sulfanylmethyl]aniline
CID 113805448
5-bromo-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)aniline
CID 43153039
4-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline
CID 43153046
3-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline
CID 43153047
2-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline
CID 43153048
3-Bromo-2-[(3,4-dimethylphenyl)sulfanylmethyl]aniline
CID 43169007

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline?
The IUPAC name of 3-bromo-5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline (CID 103351167) is 3-bromo-5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline.
What is the SMILES notation for 3-bromo-5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline?
The canonical SMILES for 3-bromo-5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline is Nc1cc(Br)cc(CSc2ccc3c(c2)CCC3)c1.
What is the InChIKey of 3-bromo-5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline?
The InChIKey is SQFZFUBTLWPDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNS/c17-14-6-11(7-15(18)9-14)10-19-16-5-4-12-2-1-3-13(12)8-16/h4-9H,1-3,10,18H2.
What are the key properties of 3-bromo-5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline?
3-bromo-5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline has a molecular weight of 334.28 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)aniline is sourced from PubChem (CID 103351167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).