5-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]aniline

C13H18ClNO2S — CID 116525458

IUPAC5-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]aniline
SMILESCC1(C)CCC(CS(=O)c2ccc(Cl)cc2N)O1
InChIInChI=1S/C13H18ClNO2S/c1-13(2)6-5-10(17-13)8-18(16)12-4-3-9(14)7-11(12)15/h3-4,7,10H,5-6,8,15H2,1-2H3
InChIKeyOXONWBKOVUNQGO-UHFFFAOYSA-N
MW287.81 g/mol
LogP2.99
Rot. Bonds3

About 5-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]aniline

5-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]aniline (PubChem CID 116525458) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is 5-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]aniline.

Molecular Properties

Compound Name5-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]aniline
PubChem CID116525458
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Name5-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]aniline
SMILESCC1(C)CCC(CS(=O)c2ccc(Cl)cc2N)O1
InChIInChI=1S/C13H18ClNO2S/c1-13(2)6-5-10(17-13)8-18(16)12-4-3-9(14)7-11(12)15/h3-4,7,10H,5-6,8,15H2,1-2H3
InChIKeyOXONWBKOVUNQGO-UHFFFAOYSA-N
XLogP2.99
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 52.99
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

2-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]aniline
CID 116523298
4-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfonyl]aniline
CID 116525462
5-chloro-2-propylsulfinylaniline
CID 81175936
5-chloro-2-(3,3-dimethylbutylsulfinyl)aniline
CID 81175330
5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)aniline
CID 102902925
5-chloro-2-[(4-chlorophenyl)methylsulfinyl]aniline
CID 81175311
5-chloro-2-(2-methylsulfonylethylsulfinyl)aniline
CID 81175460
2-(2-amino-4-chlorophenyl)sulfinylacetamide
CID 81176063
5-chloro-2-heptylsulfinylaniline
CID 81175948
2-chloro-4-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)aniline
CID 102903034
2-(2-amino-4-chlorophenyl)sulfinyl-5-chloroaniline
CID 21272515
5-chloro-2-(2,2-difluoroethylsulfinyl)aniline
CID 81175816

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]aniline?
The IUPAC name of 5-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]aniline (CID 116525458) is 5-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]aniline.
What is the SMILES notation for 5-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]aniline?
The canonical SMILES for 5-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]aniline is CC1(C)CCC(CS(=O)c2ccc(Cl)cc2N)O1.
What is the InChIKey of 5-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]aniline?
The InChIKey is OXONWBKOVUNQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-13(2)6-5-10(17-13)8-18(16)12-4-3-9(14)7-11(12)15/h3-4,7,10H,5-6,8,15H2,1-2H3.
What are the key properties of 5-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]aniline?
5-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]aniline has a molecular weight of 287.81 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(5,5-dimethyloxolan-2-yl)methylsulfinyl]aniline is sourced from PubChem (CID 116525458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).