1-benzylsulfanyladamantane

C17H22S — CID 2728888

IUPAC1-benzylsulfanyladamantane
SMILESc1ccc(CSC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C17H22S/c1-2-4-13(5-3-1)12-18-17-9-14-6-15(10-17)8-16(7-14)11-17/h1-5,14-16H,6-12H2
InChIKeyUXXXUQKJYRQGHD-UHFFFAOYSA-N
MW258.43 g/mol
LogP4.89
Rot. Bonds3

About 1-benzylsulfanyladamantane

1-benzylsulfanyladamantane (PubChem CID 2728888) has the molecular formula C17H22S and a molecular weight of 258.43 g/mol. Its IUPAC name is 1-benzylsulfanyladamantane.

Molecular Properties

Compound Name1-benzylsulfanyladamantane
PubChem CID2728888
Molecular FormulaC17H22S
Molecular Weight258.43 g/mol
Exact Mass258.14
IUPAC Name1-benzylsulfanyladamantane
SMILESc1ccc(CSC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C17H22S/c1-2-4-13(5-3-1)12-18-17-9-14-6-15(10-17)8-16(7-14)11-17/h1-5,14-16H,6-12H2
InChIKeyUXXXUQKJYRQGHD-UHFFFAOYSA-N
XLogP4.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-benzylsulfanyladamantane 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 1-benzylsulfanyladamantane?
The IUPAC name of 1-benzylsulfanyladamantane (CID 2728888) is 1-benzylsulfanyladamantane.
What is the SMILES notation for 1-benzylsulfanyladamantane?
The canonical SMILES for 1-benzylsulfanyladamantane is c1ccc(CSC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-benzylsulfanyladamantane?
The InChIKey is UXXXUQKJYRQGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22S/c1-2-4-13(5-3-1)12-18-17-9-14-6-15(10-17)8-16(7-14)11-17/h1-5,14-16H,6-12H2.
What are the key properties of 1-benzylsulfanyladamantane?
1-benzylsulfanyladamantane has a molecular weight of 258.43 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanyladamantane is sourced from PubChem (CID 2728888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).