3-bromo-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline

C14H18BrNO2S2 — CID 82834479

IUPAC3-bromo-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline
SMILESNc1ccc(S(=O)C2CCOC3(CCSC3)C2)c(Br)c1
InChIInChI=1S/C14H18BrNO2S2/c15-12-7-10(16)1-2-13(12)20(17)11-3-5-18-14(8-11)4-6-19-9-14/h1-2,7,11H,3-6,8-9,16H2
InChIKeyFWHKRXPWJQTJCN-UHFFFAOYSA-N
MW376.34 g/mol
LogP3.19
Rot. Bonds2

About 3-bromo-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline

3-bromo-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline (PubChem CID 82834479) has the molecular formula C14H18BrNO2S2 and a molecular weight of 376.34 g/mol. Its IUPAC name is 3-bromo-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline
PubChem CID82834479
Molecular FormulaC14H18BrNO2S2
Molecular Weight376.34 g/mol
Exact Mass375.00
IUPAC Name3-bromo-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline
SMILESNc1ccc(S(=O)C2CCOC3(CCSC3)C2)c(Br)c1
InChIInChI=1S/C14H18BrNO2S2/c15-12-7-10(16)1-2-13(12)20(17)11-3-5-18-14(8-11)4-6-19-9-14/h1-2,7,11H,3-6,8-9,16H2
InChIKeyFWHKRXPWJQTJCN-UHFFFAOYSA-N
XLogP3.19
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline?
The IUPAC name of 3-bromo-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline (CID 82834479) is 3-bromo-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline.
What is the SMILES notation for 3-bromo-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline?
The canonical SMILES for 3-bromo-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline is Nc1ccc(S(=O)C2CCOC3(CCSC3)C2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline?
The InChIKey is FWHKRXPWJQTJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2S2/c15-12-7-10(16)1-2-13(12)20(17)11-3-5-18-14(8-11)4-6-19-9-14/h1-2,7,11H,3-6,8-9,16H2.
What are the key properties of 3-bromo-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline?
3-bromo-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline has a molecular weight of 376.34 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfinyl)aniline is sourced from PubChem (CID 82834479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).