(4S,7S)-4,5,7,8,8-pentamethyl-6-thiabicyclo[3.2.1]octane

C12H22S — CID 102522507

IUPAC(4S,7S)-4,5,7,8,8-pentamethyl-6-thiabicyclo[3.2.1]octane
SMILESC[C@@H]1SC2(C)[C@@H](C)CCC1C2(C)C
InChIInChI=1S/C12H22S/c1-8-6-7-10-9(2)13-12(8,5)11(10,3)4/h8-10H,6-7H2,1-5H3/t8-,9-,10?,12?/m0/s1
InChIKeyFSGQHNMGSLRTEM-RKVXJDFWSA-N
MW198.37 g/mol
LogP3.95
Rot. Bonds

About (4S,7S)-4,5,7,8,8-pentamethyl-6-thiabicyclo[3.2.1]octane

(4S,7S)-4,5,7,8,8-pentamethyl-6-thiabicyclo[3.2.1]octane (PubChem CID 102522507) has the molecular formula C12H22S and a molecular weight of 198.37 g/mol. Its IUPAC name is (4S,7S)-4,5,7,8,8-pentamethyl-6-thiabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(4S,7S)-4,5,7,8,8-pentamethyl-6-thiabicyclo[3.2.1]octane
PubChem CID102522507
Molecular FormulaC12H22S
Molecular Weight198.37 g/mol
Exact Mass198.14
IUPAC Name(4S,7S)-4,5,7,8,8-pentamethyl-6-thiabicyclo[3.2.1]octane
SMILESC[C@@H]1SC2(C)[C@@H](C)CCC1C2(C)C
InChIInChI=1S/C12H22S/c1-8-6-7-10-9(2)13-12(8,5)11(10,3)4/h8-10H,6-7H2,1-5H3/t8-,9-,10?,12?/m0/s1
InChIKeyFSGQHNMGSLRTEM-RKVXJDFWSA-N
XLogP3.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.37
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4S,7S)-4,5,7,8,8-pentamethyl-6-thiabicyclo[3.2.1]octane 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 (4S,7S)-4,5,7,8,8-pentamethyl-6-thiabicyclo[3.2.1]octane?
The IUPAC name of (4S,7S)-4,5,7,8,8-pentamethyl-6-thiabicyclo[3.2.1]octane (CID 102522507) is (4S,7S)-4,5,7,8,8-pentamethyl-6-thiabicyclo[3.2.1]octane.
What is the SMILES notation for (4S,7S)-4,5,7,8,8-pentamethyl-6-thiabicyclo[3.2.1]octane?
The canonical SMILES for (4S,7S)-4,5,7,8,8-pentamethyl-6-thiabicyclo[3.2.1]octane is C[C@@H]1SC2(C)[C@@H](C)CCC1C2(C)C.
What is the InChIKey of (4S,7S)-4,5,7,8,8-pentamethyl-6-thiabicyclo[3.2.1]octane?
The InChIKey is FSGQHNMGSLRTEM-RKVXJDFWSA-N. The full InChI is InChI=1S/C12H22S/c1-8-6-7-10-9(2)13-12(8,5)11(10,3)4/h8-10H,6-7H2,1-5H3/t8-,9-,10?,12?/m0/s1.
What are the key properties of (4S,7S)-4,5,7,8,8-pentamethyl-6-thiabicyclo[3.2.1]octane?
(4S,7S)-4,5,7,8,8-pentamethyl-6-thiabicyclo[3.2.1]octane has a molecular weight of 198.37 g/mol, XLogP of 3.95, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-4,5,7,8,8-pentamethyl-6-thiabicyclo[3.2.1]octane is sourced from PubChem (CID 102522507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).