4-(2-bicyclo[2.2.1]heptanylmethylsulfinyl)-2-methylaniline

C15H21NOS — CID 81181994

IUPAC4-(2-bicyclo[2.2.1]heptanylmethylsulfinyl)-2-methylaniline
SMILESCc1cc(S(=O)CC2CC3CCC2C3)ccc1N
InChIInChI=1S/C15H21NOS/c1-10-6-14(4-5-15(10)16)18(17)9-13-8-11-2-3-12(13)7-11/h4-6,11-13H,2-3,7-9,16H2,1H3
InChIKeyKIHYGERZGQWCCF-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.12
Rot. Bonds3

About 4-(2-bicyclo[2.2.1]heptanylmethylsulfinyl)-2-methylaniline

4-(2-bicyclo[2.2.1]heptanylmethylsulfinyl)-2-methylaniline (PubChem CID 81181994) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanylmethylsulfinyl)-2-methylaniline.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanylmethylsulfinyl)-2-methylaniline
PubChem CID81181994
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name4-(2-bicyclo[2.2.1]heptanylmethylsulfinyl)-2-methylaniline
SMILESCc1cc(S(=O)CC2CC3CCC2C3)ccc1N
InChIInChI=1S/C15H21NOS/c1-10-6-14(4-5-15(10)16)18(17)9-13-8-11-2-3-12(13)7-11/h4-6,11-13H,2-3,7-9,16H2,1H3
InChIKeyKIHYGERZGQWCCF-UHFFFAOYSA-N
XLogP3.12
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]heptanylmethylsulfinyl)-2-methylaniline?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanylmethylsulfinyl)-2-methylaniline (CID 81181994) is 4-(2-bicyclo[2.2.1]heptanylmethylsulfinyl)-2-methylaniline.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanylmethylsulfinyl)-2-methylaniline?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanylmethylsulfinyl)-2-methylaniline is Cc1cc(S(=O)CC2CC3CCC2C3)ccc1N.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanylmethylsulfinyl)-2-methylaniline?
The InChIKey is KIHYGERZGQWCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-10-6-14(4-5-15(10)16)18(17)9-13-8-11-2-3-12(13)7-11/h4-6,11-13H,2-3,7-9,16H2,1H3.
What are the key properties of 4-(2-bicyclo[2.2.1]heptanylmethylsulfinyl)-2-methylaniline?
4-(2-bicyclo[2.2.1]heptanylmethylsulfinyl)-2-methylaniline has a molecular weight of 263.41 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]heptanylmethylsulfinyl)-2-methylaniline is sourced from PubChem (CID 81181994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).