3-bromo-4-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline

C16H22BrNOS — CID 82841899

IUPAC3-bromo-4-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline
SMILESNc1ccc(SC2CCOC3(CCCCC3)C2)c(Br)c1
InChIInChI=1S/C16H22BrNOS/c17-14-10-12(18)4-5-15(14)20-13-6-9-19-16(11-13)7-2-1-3-8-16/h4-5,10,13H,1-3,6-9,11,18H2
InChIKeyYJHJAKCANDPLHA-UHFFFAOYSA-N
MW356.33 g/mol
LogP5.01
Rot. Bonds2

About 3-bromo-4-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline

3-bromo-4-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline (PubChem CID 82841899) has the molecular formula C16H22BrNOS and a molecular weight of 356.33 g/mol. Its IUPAC name is 3-bromo-4-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline
PubChem CID82841899
Molecular FormulaC16H22BrNOS
Molecular Weight356.33 g/mol
Exact Mass355.06
IUPAC Name3-bromo-4-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline
SMILESNc1ccc(SC2CCOC3(CCCCC3)C2)c(Br)c1
InChIInChI=1S/C16H22BrNOS/c17-14-10-12(18)4-5-15(14)20-13-6-9-19-16(11-13)7-2-1-3-8-16/h4-5,10,13H,1-3,6-9,11,18H2
InChIKeyYJHJAKCANDPLHA-UHFFFAOYSA-N
XLogP5.01
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.33
LogP ≤ 55.01
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

3-chloro-4-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline
CID 79905780
4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-fluoroaniline
CID 79906293
5-methyl-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)aniline
CID 79905416
3-bromo-4-(oxolan-3-ylsulfanyl)aniline
CID 82840749
4-methyl-2-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline
CID 79906154
2-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline
CID 79906285
2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)-1,3-benzoxazol-5-amine
CID 79909287
4-bromo-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)benzoic acid
CID 115381992
2-methyl-3-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)aniline
CID 79906014
(5-amino-2-bromophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 116602799
2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-5-methylaniline
CID 79906435
1-[4-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)phenyl]ethanamine
CID 79923080

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline?
The IUPAC name of 3-bromo-4-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline (CID 82841899) is 3-bromo-4-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline.
What is the SMILES notation for 3-bromo-4-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline?
The canonical SMILES for 3-bromo-4-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline is Nc1ccc(SC2CCOC3(CCCCC3)C2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline?
The InChIKey is YJHJAKCANDPLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNOS/c17-14-10-12(18)4-5-15(14)20-13-6-9-19-16(11-13)7-2-1-3-8-16/h4-5,10,13H,1-3,6-9,11,18H2.
What are the key properties of 3-bromo-4-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline?
3-bromo-4-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline has a molecular weight of 356.33 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline is sourced from PubChem (CID 82841899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).