2-chloro-4-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)aniline

C15H20ClNO2S — CID 102903034

IUPAC2-chloro-4-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)aniline
SMILESNc1ccc(S(=O)CC2CCC3(CCCC3)O2)cc1Cl
InChIInChI=1S/C15H20ClNO2S/c16-13-9-12(3-4-14(13)17)20(18)10-11-5-8-15(19-11)6-1-2-7-15/h3-4,9,11H,1-2,5-8,10,17H2
InChIKeyGFAPSUWBDXZODW-UHFFFAOYSA-N
MW313.85 g/mol
LogP3.52
Rot. Bonds3

About 2-chloro-4-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)aniline

2-chloro-4-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)aniline (PubChem CID 102903034) has the molecular formula C15H20ClNO2S and a molecular weight of 313.85 g/mol. Its IUPAC name is 2-chloro-4-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)aniline.

Molecular Properties

Compound Name2-chloro-4-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)aniline
PubChem CID102903034
Molecular FormulaC15H20ClNO2S
Molecular Weight313.85 g/mol
Exact Mass313.09
IUPAC Name2-chloro-4-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)aniline
SMILESNc1ccc(S(=O)CC2CCC3(CCCC3)O2)cc1Cl
InChIInChI=1S/C15H20ClNO2S/c16-13-9-12(3-4-14(13)17)20(18)10-11-5-8-15(19-11)6-1-2-7-15/h3-4,9,11H,1-2,5-8,10,17H2
InChIKeyGFAPSUWBDXZODW-UHFFFAOYSA-N
XLogP3.52
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 53.52
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

5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)aniline
CID 102902925
2-chloro-4-(oxan-4-ylmethylsulfinyl)aniline
CID 81201788
5-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]aniline
CID 116525458
1-oxaspiro[4.4]nonan-2-ylmethyl 4-amino-2-chlorobenzoate
CID 102899775
3-chloro-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
CID 102896125
2-[1-[(4-amino-3-chlorophenyl)sulfinylmethyl]cyclopropyl]acetonitrile
CID 81201233
2-(4-amino-3-chlorophenyl)sulfinyl-N-cyclopropylacetamide
CID 81201540
4-(cyclobutylmethylsulfinyl)-2-methylaniline
CID 81182664
4-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)aniline
CID 102896120
2,5-dichloro-N-(1-oxaspiro[4.5]decan-2-ylmethyl)aniline
CID 102896565
2-chloro-4-(3-ethoxypropylsulfinyl)aniline
CID 81202350
4-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
CID 102896119

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)aniline?
The IUPAC name of 2-chloro-4-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)aniline (CID 102903034) is 2-chloro-4-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)aniline.
What is the SMILES notation for 2-chloro-4-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)aniline?
The canonical SMILES for 2-chloro-4-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)aniline is Nc1ccc(S(=O)CC2CCC3(CCCC3)O2)cc1Cl.
What is the InChIKey of 2-chloro-4-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)aniline?
The InChIKey is GFAPSUWBDXZODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2S/c16-13-9-12(3-4-14(13)17)20(18)10-11-5-8-15(19-11)6-1-2-7-15/h3-4,9,11H,1-2,5-8,10,17H2.
What are the key properties of 2-chloro-4-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)aniline?
2-chloro-4-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)aniline has a molecular weight of 313.85 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)aniline is sourced from PubChem (CID 102903034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).