2-(3,4-dimethylphenyl)sulfinylcyclooctan-1-amine

C16H25NOS — CID 64657516

IUPAC2-(3,4-dimethylphenyl)sulfinylcyclooctan-1-amine
SMILESCc1ccc(S(=O)C2CCCCCCC2N)cc1C
InChIInChI=1S/C16H25NOS/c1-12-9-10-14(11-13(12)2)19(18)16-8-6-4-3-5-7-15(16)17/h9-11,15-16H,3-8,17H2,1-2H3
InChIKeyPFKPZKYZKWJNLH-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.46
Rot. Bonds2

About 2-(3,4-dimethylphenyl)sulfinylcyclooctan-1-amine

2-(3,4-dimethylphenyl)sulfinylcyclooctan-1-amine (PubChem CID 64657516) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)sulfinylcyclooctan-1-amine.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)sulfinylcyclooctan-1-amine
PubChem CID64657516
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name2-(3,4-dimethylphenyl)sulfinylcyclooctan-1-amine
SMILESCc1ccc(S(=O)C2CCCCCCC2N)cc1C
InChIInChI=1S/C16H25NOS/c1-12-9-10-14(11-13(12)2)19(18)16-8-6-4-3-5-7-15(16)17/h9-11,15-16H,3-8,17H2,1-2H3
InChIKeyPFKPZKYZKWJNLH-UHFFFAOYSA-N
XLogP3.46
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)sulfinylcyclooctan-1-amine?
The IUPAC name of 2-(3,4-dimethylphenyl)sulfinylcyclooctan-1-amine (CID 64657516) is 2-(3,4-dimethylphenyl)sulfinylcyclooctan-1-amine.
What is the SMILES notation for 2-(3,4-dimethylphenyl)sulfinylcyclooctan-1-amine?
The canonical SMILES for 2-(3,4-dimethylphenyl)sulfinylcyclooctan-1-amine is Cc1ccc(S(=O)C2CCCCCCC2N)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)sulfinylcyclooctan-1-amine?
The InChIKey is PFKPZKYZKWJNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-12-9-10-14(11-13(12)2)19(18)16-8-6-4-3-5-7-15(16)17/h9-11,15-16H,3-8,17H2,1-2H3.
What are the key properties of 2-(3,4-dimethylphenyl)sulfinylcyclooctan-1-amine?
2-(3,4-dimethylphenyl)sulfinylcyclooctan-1-amine has a molecular weight of 279.45 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)sulfinylcyclooctan-1-amine is sourced from PubChem (CID 64657516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).