[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N,N-dimethylcarbamodithioate

C13H23NS2 — CID 134864576

IUPAC[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SC[C@H]1CC[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C13H23NS2/c1-13(2)10-6-5-9(11(13)7-10)8-16-12(15)14(3)4/h9-11H,5-8H2,1-4H3/t9-,10-,11-/m1/s1
InChIKeyXSULOXATTKQZPU-GMTAPVOTSA-N
MW257.47 g/mol
LogP3.64
Rot. Bonds2

About [(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N,N-dimethylcarbamodithioate

[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N,N-dimethylcarbamodithioate (PubChem CID 134864576) has the molecular formula C13H23NS2 and a molecular weight of 257.47 g/mol. Its IUPAC name is [(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N,N-dimethylcarbamodithioate
PubChem CID134864576
Molecular FormulaC13H23NS2
Molecular Weight257.47 g/mol
Exact Mass257.13
IUPAC Name[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)SC[C@H]1CC[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C13H23NS2/c1-13(2)10-6-5-9(11(13)7-10)8-16-12(15)14(3)4/h9-11H,5-8H2,1-4H3/t9-,10-,11-/m1/s1
InChIKeyXSULOXATTKQZPU-GMTAPVOTSA-N
XLogP3.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.47
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N,N-dimethylcarbamodithioate?
The IUPAC name of [(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N,N-dimethylcarbamodithioate (CID 134864576) is [(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N,N-dimethylcarbamodithioate.
What is the SMILES notation for [(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N,N-dimethylcarbamodithioate?
The canonical SMILES for [(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N,N-dimethylcarbamodithioate is CN(C)C(=S)SC[C@H]1CC[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of [(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N,N-dimethylcarbamodithioate?
The InChIKey is XSULOXATTKQZPU-GMTAPVOTSA-N. The full InChI is InChI=1S/C13H23NS2/c1-13(2)10-6-5-9(11(13)7-10)8-16-12(15)14(3)4/h9-11H,5-8H2,1-4H3/t9-,10-,11-/m1/s1.
What are the key properties of [(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N,N-dimethylcarbamodithioate?
[(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N,N-dimethylcarbamodithioate has a molecular weight of 257.47 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl N,N-dimethylcarbamodithioate is sourced from PubChem (CID 134864576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).