2-(2,5-dimethylphenyl)sulfinyl-N-methylcycloheptan-1-amine

C16H25NOS — CID 64660066

IUPAC2-(2,5-dimethylphenyl)sulfinyl-N-methylcycloheptan-1-amine
SMILESCNC1CCCCCC1S(=O)c1cc(C)ccc1C
InChIInChI=1S/C16H25NOS/c1-12-9-10-13(2)16(11-12)19(18)15-8-6-4-5-7-14(15)17-3/h9-11,14-15,17H,4-8H2,1-3H3
InChIKeyYEYLPJUPSRMLLP-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.33
Rot. Bonds3

About 2-(2,5-dimethylphenyl)sulfinyl-N-methylcycloheptan-1-amine

2-(2,5-dimethylphenyl)sulfinyl-N-methylcycloheptan-1-amine (PubChem CID 64660066) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)sulfinyl-N-methylcycloheptan-1-amine.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)sulfinyl-N-methylcycloheptan-1-amine
PubChem CID64660066
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name2-(2,5-dimethylphenyl)sulfinyl-N-methylcycloheptan-1-amine
SMILESCNC1CCCCCC1S(=O)c1cc(C)ccc1C
InChIInChI=1S/C16H25NOS/c1-12-9-10-13(2)16(11-12)19(18)15-8-6-4-5-7-14(15)17-3/h9-11,14-15,17H,4-8H2,1-3H3
InChIKeyYEYLPJUPSRMLLP-UHFFFAOYSA-N
XLogP3.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)sulfinyl-N-methylcycloheptan-1-amine?
The IUPAC name of 2-(2,5-dimethylphenyl)sulfinyl-N-methylcycloheptan-1-amine (CID 64660066) is 2-(2,5-dimethylphenyl)sulfinyl-N-methylcycloheptan-1-amine.
What is the SMILES notation for 2-(2,5-dimethylphenyl)sulfinyl-N-methylcycloheptan-1-amine?
The canonical SMILES for 2-(2,5-dimethylphenyl)sulfinyl-N-methylcycloheptan-1-amine is CNC1CCCCCC1S(=O)c1cc(C)ccc1C.
What is the InChIKey of 2-(2,5-dimethylphenyl)sulfinyl-N-methylcycloheptan-1-amine?
The InChIKey is YEYLPJUPSRMLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-12-9-10-13(2)16(11-12)19(18)15-8-6-4-5-7-14(15)17-3/h9-11,14-15,17H,4-8H2,1-3H3.
What are the key properties of 2-(2,5-dimethylphenyl)sulfinyl-N-methylcycloheptan-1-amine?
2-(2,5-dimethylphenyl)sulfinyl-N-methylcycloheptan-1-amine has a molecular weight of 279.45 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)sulfinyl-N-methylcycloheptan-1-amine is sourced from PubChem (CID 64660066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).