3-bromo-4-(oxolan-3-ylsulfanyl)aniline

C10H12BrNOS — CID 82840749

IUPAC3-bromo-4-(oxolan-3-ylsulfanyl)aniline
SMILESNc1ccc(SC2CCOC2)c(Br)c1
InChIInChI=1S/C10H12BrNOS/c11-9-5-7(12)1-2-10(9)14-8-3-4-13-6-8/h1-2,5,8H,3-4,6,12H2
InChIKeyKYRCHJFPHNCGIV-UHFFFAOYSA-N
MW274.18 g/mol
LogP2.91
Rot. Bonds2

About 3-bromo-4-(oxolan-3-ylsulfanyl)aniline

3-bromo-4-(oxolan-3-ylsulfanyl)aniline (PubChem CID 82840749) has the molecular formula C10H12BrNOS and a molecular weight of 274.18 g/mol. Its IUPAC name is 3-bromo-4-(oxolan-3-ylsulfanyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(oxolan-3-ylsulfanyl)aniline
PubChem CID82840749
Molecular FormulaC10H12BrNOS
Molecular Weight274.18 g/mol
Exact Mass272.98
IUPAC Name3-bromo-4-(oxolan-3-ylsulfanyl)aniline
SMILESNc1ccc(SC2CCOC2)c(Br)c1
InChIInChI=1S/C10H12BrNOS/c11-9-5-7(12)1-2-10(9)14-8-3-4-13-6-8/h1-2,5,8H,3-4,6,12H2
InChIKeyKYRCHJFPHNCGIV-UHFFFAOYSA-N
XLogP2.91
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 52.91
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-bromo-4-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)aniline
CID 82841899
3-(4-amino-2-bromophenyl)sulfanyloxolan-2-one
CID 82841282
[5-bromo-2-(oxan-4-ylsulfanyl)phenyl]methanamine
CID 114893852
3-bromo-4-(oxetan-3-ylsulfanyl)phenol
CID 84710496
3-(2-bromo-4-fluorophenyl)sulfanyloxetane
CID 162523954
3-iodo-4-(oxetan-3-ylsulfanyl)aniline
CID 79326933
6-(oxolan-3-ylsulfanyl)pyridin-3-amine
CID 63558770
3-(4-bromophenyl)sulfanyloxolane
CID 77406303
4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-fluoroaniline
CID 79906293
3-bromo-N'-hydroxy-4-(oxetan-3-ylsulfanyl)benzenecarboximidamide
CID 82799691
5-amino-2-(oxetan-3-ylsulfanyl)benzamide
CID 79327199
3-bromo-4-(oxan-4-yloxymethyl)aniline
CID 61286957

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(oxolan-3-ylsulfanyl)aniline?
The IUPAC name of 3-bromo-4-(oxolan-3-ylsulfanyl)aniline (CID 82840749) is 3-bromo-4-(oxolan-3-ylsulfanyl)aniline.
What is the SMILES notation for 3-bromo-4-(oxolan-3-ylsulfanyl)aniline?
The canonical SMILES for 3-bromo-4-(oxolan-3-ylsulfanyl)aniline is Nc1ccc(SC2CCOC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(oxolan-3-ylsulfanyl)aniline?
The InChIKey is KYRCHJFPHNCGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNOS/c11-9-5-7(12)1-2-10(9)14-8-3-4-13-6-8/h1-2,5,8H,3-4,6,12H2.
What are the key properties of 3-bromo-4-(oxolan-3-ylsulfanyl)aniline?
3-bromo-4-(oxolan-3-ylsulfanyl)aniline has a molecular weight of 274.18 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(oxolan-3-ylsulfanyl)aniline is sourced from PubChem (CID 82840749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).