(1R,2R,4R,5R)-2,5-di(propan-2-yl)-7-thiabicyclo[2.2.1]heptane

C12H22S — CID 15396336

IUPAC(1R,2R,4R,5R)-2,5-di(propan-2-yl)-7-thiabicyclo[2.2.1]heptane
SMILESCC(C)[C@H]1C[C@H]2S[C@@H]1C[C@@H]2C(C)C
InChIInChI=1S/C12H22S/c1-7(2)9-5-12-10(8(3)4)6-11(9)13-12/h7-12H,5-6H2,1-4H3/t9-,10-,11-,12-/m1/s1
InChIKeyHDHLLZOXMWBXPA-DDHJBXDOSA-N
MW198.38 g/mol
LogP3.81
Rot. Bonds2

About (1R,2R,4R,5R)-2,5-di(propan-2-yl)-7-thiabicyclo[2.2.1]heptane

(1R,2R,4R,5R)-2,5-di(propan-2-yl)-7-thiabicyclo[2.2.1]heptane (PubChem CID 15396336) has the molecular formula C12H22S and a molecular weight of 198.38 g/mol. Its IUPAC name is (1R,2R,4R,5R)-2,5-di(propan-2-yl)-7-thiabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2R,4R,5R)-2,5-di(propan-2-yl)-7-thiabicyclo[2.2.1]heptane
PubChem CID15396336
Molecular FormulaC12H22S
Molecular Weight198.38 g/mol
Exact Mass198.14
IUPAC Name(1R,2R,4R,5R)-2,5-di(propan-2-yl)-7-thiabicyclo[2.2.1]heptane
SMILESCC(C)[C@H]1C[C@H]2S[C@@H]1C[C@@H]2C(C)C
InChIInChI=1S/C12H22S/c1-7(2)9-5-12-10(8(3)4)6-11(9)13-12/h7-12H,5-6H2,1-4H3/t9-,10-,11-,12-/m1/s1
InChIKeyHDHLLZOXMWBXPA-DDHJBXDOSA-N
XLogP3.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.38
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1R,2R,4R,5R)-2,5-di(propan-2-yl)-7-thiabicyclo[2.2.1]heptane 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 (1R,2R,4R,5R)-2,5-di(propan-2-yl)-7-thiabicyclo[2.2.1]heptane?
The IUPAC name of (1R,2R,4R,5R)-2,5-di(propan-2-yl)-7-thiabicyclo[2.2.1]heptane (CID 15396336) is (1R,2R,4R,5R)-2,5-di(propan-2-yl)-7-thiabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2R,4R,5R)-2,5-di(propan-2-yl)-7-thiabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2R,4R,5R)-2,5-di(propan-2-yl)-7-thiabicyclo[2.2.1]heptane is CC(C)[C@H]1C[C@H]2S[C@@H]1C[C@@H]2C(C)C.
What is the InChIKey of (1R,2R,4R,5R)-2,5-di(propan-2-yl)-7-thiabicyclo[2.2.1]heptane?
The InChIKey is HDHLLZOXMWBXPA-DDHJBXDOSA-N. The full InChI is InChI=1S/C12H22S/c1-7(2)9-5-12-10(8(3)4)6-11(9)13-12/h7-12H,5-6H2,1-4H3/t9-,10-,11-,12-/m1/s1.
What are the key properties of (1R,2R,4R,5R)-2,5-di(propan-2-yl)-7-thiabicyclo[2.2.1]heptane?
(1R,2R,4R,5R)-2,5-di(propan-2-yl)-7-thiabicyclo[2.2.1]heptane has a molecular weight of 198.38 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,5R)-2,5-di(propan-2-yl)-7-thiabicyclo[2.2.1]heptane is sourced from PubChem (CID 15396336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).