2-chloro-5-(oxolan-2-ylmethylsulfinylmethyl)aniline

C12H16ClNO2S — CID 106495314

IUPAC2-chloro-5-(oxolan-2-ylmethylsulfinylmethyl)aniline
SMILESNc1cc(CS(=O)CC2CCCO2)ccc1Cl
InChIInChI=1S/C12H16ClNO2S/c13-11-4-3-9(6-12(11)14)7-17(15)8-10-2-1-5-16-10/h3-4,6,10H,1-2,5,7-8,14H2
InChIKeyWKOFHUHKIQLWAY-UHFFFAOYSA-N
MW273.78 g/mol
LogP2.35
Rot. Bonds4

About 2-chloro-5-(oxolan-2-ylmethylsulfinylmethyl)aniline

2-chloro-5-(oxolan-2-ylmethylsulfinylmethyl)aniline (PubChem CID 106495314) has the molecular formula C12H16ClNO2S and a molecular weight of 273.78 g/mol. Its IUPAC name is 2-chloro-5-(oxolan-2-ylmethylsulfinylmethyl)aniline.

Molecular Properties

Compound Name2-chloro-5-(oxolan-2-ylmethylsulfinylmethyl)aniline
PubChem CID106495314
Molecular FormulaC12H16ClNO2S
Molecular Weight273.78 g/mol
Exact Mass273.06
IUPAC Name2-chloro-5-(oxolan-2-ylmethylsulfinylmethyl)aniline
SMILESNc1cc(CS(=O)CC2CCCO2)ccc1Cl
InChIInChI=1S/C12H16ClNO2S/c13-11-4-3-9(6-12(11)14)7-17(15)8-10-2-1-5-16-10/h3-4,6,10H,1-2,5,7-8,14H2
InChIKeyWKOFHUHKIQLWAY-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

3-chloro-4-(oxolan-2-ylmethylsulfinylmethyl)aniline
CID 106495246
2-chloro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline
CID 106494229
2-(oxolan-2-ylmethylsulfinylmethyl)aniline
CID 106495315
N-(5-amino-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfinyl)acetamide
CID 106495288
4-(oxolan-2-ylmethylsulfinylmethyl)-3-(trifluoromethyl)aniline
CID 106495284
5-(oxolan-2-ylmethylsulfinylmethyl)furan-2-carbaldehyde
CID 106497234
3-fluoro-5-(oxolan-2-ylmethylsulfinylmethyl)benzonitrile
CID 106497369
3-amino-4-chloro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43098597
3,5-dimethyl-1-[4-(oxan-2-ylmethylsulfinylmethyl)phenyl]pyrazole
CID 75522188
2-[2-(oxolan-2-ylmethylsulfinyl)ethoxy]aniline
CID 106495271
N-(2-amino-5-fluorophenyl)-2-(oxolan-2-ylmethylsulfinyl)acetamide
CID 106495313
3-amino-4-chloro-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 55014501

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(oxolan-2-ylmethylsulfinylmethyl)aniline?
The IUPAC name of 2-chloro-5-(oxolan-2-ylmethylsulfinylmethyl)aniline (CID 106495314) is 2-chloro-5-(oxolan-2-ylmethylsulfinylmethyl)aniline.
What is the SMILES notation for 2-chloro-5-(oxolan-2-ylmethylsulfinylmethyl)aniline?
The canonical SMILES for 2-chloro-5-(oxolan-2-ylmethylsulfinylmethyl)aniline is Nc1cc(CS(=O)CC2CCCO2)ccc1Cl.
What is the InChIKey of 2-chloro-5-(oxolan-2-ylmethylsulfinylmethyl)aniline?
The InChIKey is WKOFHUHKIQLWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c13-11-4-3-9(6-12(11)14)7-17(15)8-10-2-1-5-16-10/h3-4,6,10H,1-2,5,7-8,14H2.
What are the key properties of 2-chloro-5-(oxolan-2-ylmethylsulfinylmethyl)aniline?
2-chloro-5-(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 2-chloro-5-(oxolan-2-ylmethylsulfinylmethyl)aniline is sourced from PubChem (CID 106495314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).