2-benzylsulfanyl-N-ethylcyclooctan-1-amine

C17H27NS — CID 64620030

IUPAC2-benzylsulfanyl-N-ethylcyclooctan-1-amine
SMILESCCNC1CCCCCCC1SCc1ccccc1
InChIInChI=1S/C17H27NS/c1-2-18-16-12-8-3-4-9-13-17(16)19-14-15-10-6-5-7-11-15/h5-7,10-11,16-18H,2-4,8-9,12-14H2,1H3
InChIKeyBIWGZPKFTIDNNZ-UHFFFAOYSA-N
MW277.48 g/mol
LogP4.62
Rot. Bonds5

About 2-benzylsulfanyl-N-ethylcyclooctan-1-amine

2-benzylsulfanyl-N-ethylcyclooctan-1-amine (PubChem CID 64620030) has the molecular formula C17H27NS and a molecular weight of 277.48 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-ethylcyclooctan-1-amine.

Molecular Properties

Compound Name2-benzylsulfanyl-N-ethylcyclooctan-1-amine
PubChem CID64620030
Molecular FormulaC17H27NS
Molecular Weight277.48 g/mol
Exact Mass277.19
IUPAC Name2-benzylsulfanyl-N-ethylcyclooctan-1-amine
SMILESCCNC1CCCCCCC1SCc1ccccc1
InChIInChI=1S/C17H27NS/c1-2-18-16-12-8-3-4-9-13-17(16)19-14-15-10-6-5-7-11-15/h5-7,10-11,16-18H,2-4,8-9,12-14H2,1H3
InChIKeyBIWGZPKFTIDNNZ-UHFFFAOYSA-N
XLogP4.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.48
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-benzylsulfanyl-N-ethylcyclooctan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-ethylcyclooctan-1-amine?
The IUPAC name of 2-benzylsulfanyl-N-ethylcyclooctan-1-amine (CID 64620030) is 2-benzylsulfanyl-N-ethylcyclooctan-1-amine.
What is the SMILES notation for 2-benzylsulfanyl-N-ethylcyclooctan-1-amine?
The canonical SMILES for 2-benzylsulfanyl-N-ethylcyclooctan-1-amine is CCNC1CCCCCCC1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-N-ethylcyclooctan-1-amine?
The InChIKey is BIWGZPKFTIDNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NS/c1-2-18-16-12-8-3-4-9-13-17(16)19-14-15-10-6-5-7-11-15/h5-7,10-11,16-18H,2-4,8-9,12-14H2,1H3.
What are the key properties of 2-benzylsulfanyl-N-ethylcyclooctan-1-amine?
2-benzylsulfanyl-N-ethylcyclooctan-1-amine has a molecular weight of 277.48 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-ethylcyclooctan-1-amine is sourced from PubChem (CID 64620030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).