2-cycloheptylsulfinyl-5-methylaniline

C14H21NOS — CID 82935928

IUPAC2-cycloheptylsulfinyl-5-methylaniline
SMILESCc1ccc(S(=O)C2CCCCCC2)c(N)c1
InChIInChI=1S/C14H21NOS/c1-11-8-9-14(13(15)10-11)17(16)12-6-4-2-3-5-7-12/h8-10,12H,2-7,15H2,1H3
InChIKeyFJRXVRXRFTZGKT-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.41
Rot. Bonds2

About 2-cycloheptylsulfinyl-5-methylaniline

2-cycloheptylsulfinyl-5-methylaniline (PubChem CID 82935928) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 2-cycloheptylsulfinyl-5-methylaniline.

Molecular Properties

Compound Name2-cycloheptylsulfinyl-5-methylaniline
PubChem CID82935928
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name2-cycloheptylsulfinyl-5-methylaniline
SMILESCc1ccc(S(=O)C2CCCCCC2)c(N)c1
InChIInChI=1S/C14H21NOS/c1-11-8-9-14(13(15)10-11)17(16)12-6-4-2-3-5-7-12/h8-10,12H,2-7,15H2,1H3
InChIKeyFJRXVRXRFTZGKT-UHFFFAOYSA-N
XLogP3.41
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.41
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 2-cycloheptylsulfinyl-5-methylaniline?
The IUPAC name of 2-cycloheptylsulfinyl-5-methylaniline (CID 82935928) is 2-cycloheptylsulfinyl-5-methylaniline.
What is the SMILES notation for 2-cycloheptylsulfinyl-5-methylaniline?
The canonical SMILES for 2-cycloheptylsulfinyl-5-methylaniline is Cc1ccc(S(=O)C2CCCCCC2)c(N)c1.
What is the InChIKey of 2-cycloheptylsulfinyl-5-methylaniline?
The InChIKey is FJRXVRXRFTZGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-11-8-9-14(13(15)10-11)17(16)12-6-4-2-3-5-7-12/h8-10,12H,2-7,15H2,1H3.
What are the key properties of 2-cycloheptylsulfinyl-5-methylaniline?
2-cycloheptylsulfinyl-5-methylaniline has a molecular weight of 251.39 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptylsulfinyl-5-methylaniline is sourced from PubChem (CID 82935928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).