3-chloro-4-(oxolan-2-ylmethylsulfinylmethyl)aniline

C12H16ClNO2S — CID 106495246

IUPAC3-chloro-4-(oxolan-2-ylmethylsulfinylmethyl)aniline
SMILESNc1ccc(CS(=O)CC2CCCO2)c(Cl)c1
InChIInChI=1S/C12H16ClNO2S/c13-12-6-10(14)4-3-9(12)7-17(15)8-11-2-1-5-16-11/h3-4,6,11H,1-2,5,7-8,14H2
InChIKeyYYKYFYORTHJGLY-UHFFFAOYSA-N
MW273.78 g/mol
LogP2.35
Rot. Bonds4

About 3-chloro-4-(oxolan-2-ylmethylsulfinylmethyl)aniline

3-chloro-4-(oxolan-2-ylmethylsulfinylmethyl)aniline (PubChem CID 106495246) has the molecular formula C12H16ClNO2S and a molecular weight of 273.78 g/mol. Its IUPAC name is 3-chloro-4-(oxolan-2-ylmethylsulfinylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-4-(oxolan-2-ylmethylsulfinylmethyl)aniline
PubChem CID106495246
Molecular FormulaC12H16ClNO2S
Molecular Weight273.78 g/mol
Exact Mass273.06
IUPAC Name3-chloro-4-(oxolan-2-ylmethylsulfinylmethyl)aniline
SMILESNc1ccc(CS(=O)CC2CCCO2)c(Cl)c1
InChIInChI=1S/C12H16ClNO2S/c13-12-6-10(14)4-3-9(12)7-17(15)8-11-2-1-5-16-11/h3-4,6,11H,1-2,5,7-8,14H2
InChIKeyYYKYFYORTHJGLY-UHFFFAOYSA-N
XLogP2.35
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 52.35
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

4-(oxolan-2-ylmethylsulfinylmethyl)-3-(trifluoromethyl)aniline
CID 106495284
2-chloro-5-(oxolan-2-ylmethylsulfinylmethyl)aniline
CID 106495314
2-(oxolan-2-ylmethylsulfinylmethyl)aniline
CID 106495315
N-(5-amino-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfinyl)acetamide
CID 106495288
N-(4-amino-2-chlorophenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63246560
3-[3-(oxolan-2-ylmethylsulfinyl)propoxy]aniline
CID 106495251
2-[(4-amino-2-chlorophenyl)methylsulfinyl]-N-propan-2-ylacetamide
CID 114232500
4-chloro-3-[[methyl(oxolan-2-ylmethyl)amino]methyl]aniline
CID 61430964
3-chloro-4-[3-(oxolan-2-yl)propylsulfanyl]aniline
CID 65161030
5-(oxolan-2-ylmethylsulfinylmethyl)furan-2-carbaldehyde
CID 106497234
5-amino-2-chloro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43100522
3-methyl-4-[3-(oxolan-2-yl)propylsulfinyl]aniline
CID 81191890

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(oxolan-2-ylmethylsulfinylmethyl)aniline?
The IUPAC name of 3-chloro-4-(oxolan-2-ylmethylsulfinylmethyl)aniline (CID 106495246) is 3-chloro-4-(oxolan-2-ylmethylsulfinylmethyl)aniline.
What is the SMILES notation for 3-chloro-4-(oxolan-2-ylmethylsulfinylmethyl)aniline?
The canonical SMILES for 3-chloro-4-(oxolan-2-ylmethylsulfinylmethyl)aniline is Nc1ccc(CS(=O)CC2CCCO2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(oxolan-2-ylmethylsulfinylmethyl)aniline?
The InChIKey is YYKYFYORTHJGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c13-12-6-10(14)4-3-9(12)7-17(15)8-11-2-1-5-16-11/h3-4,6,11H,1-2,5,7-8,14H2.
What are the key properties of 3-chloro-4-(oxolan-2-ylmethylsulfinylmethyl)aniline?
3-chloro-4-(oxolan-2-ylmethylsulfinylmethyl)aniline has a molecular weight of 273.78 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(oxolan-2-ylmethylsulfinylmethyl)aniline is sourced from PubChem (CID 106495246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).