[(1S,3R,5S,6R,7R,9S)-1,3-dimethyl-5-propan-2-yl-9-tricyclo[4.3.1.03,7]decanyl] thiocyanate

C16H25NS — CID 11265527

IUPAC[(1S,3R,5S,6R,7R,9S)-1,3-dimethyl-5-propan-2-yl-9-tricyclo[4.3.1.03,7]decanyl] thiocyanate
SMILESCC(C)[C@@H]1C[C@]2(C)C[C@]3(C)C[C@H]1[C@H]2C[C@@H]3SC#N
InChIInChI=1S/C16H25NS/c1-10(2)11-6-15(3)8-16(4)7-12(11)13(15)5-14(16)18-9-17/h10-14H,5-8H2,1-4H3/t11-,12+,13+,14-,15+,16-/m0/s1
InChIKeyDFUFZLNZZBSSFX-FBRBKTQXSA-N
MW263.45 g/mol
LogP4.69
Rot. Bonds2

About [(1S,3R,5S,6R,7R,9S)-1,3-dimethyl-5-propan-2-yl-9-tricyclo[4.3.1.03,7]decanyl] thiocyanate

[(1S,3R,5S,6R,7R,9S)-1,3-dimethyl-5-propan-2-yl-9-tricyclo[4.3.1.03,7]decanyl] thiocyanate (PubChem CID 11265527) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is [(1S,3R,5S,6R,7R,9S)-1,3-dimethyl-5-propan-2-yl-9-tricyclo[4.3.1.03,7]decanyl] thiocyanate.

Molecular Properties

Compound Name[(1S,3R,5S,6R,7R,9S)-1,3-dimethyl-5-propan-2-yl-9-tricyclo[4.3.1.03,7]decanyl] thiocyanate
PubChem CID11265527
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC Name[(1S,3R,5S,6R,7R,9S)-1,3-dimethyl-5-propan-2-yl-9-tricyclo[4.3.1.03,7]decanyl] thiocyanate
SMILESCC(C)[C@@H]1C[C@]2(C)C[C@]3(C)C[C@H]1[C@H]2C[C@@H]3SC#N
InChIInChI=1S/C16H25NS/c1-10(2)11-6-15(3)8-16(4)7-12(11)13(15)5-14(16)18-9-17/h10-14H,5-8H2,1-4H3/t11-,12+,13+,14-,15+,16-/m0/s1
InChIKeyDFUFZLNZZBSSFX-FBRBKTQXSA-N
XLogP4.69
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5S,6R,7R,9S)-1,3-dimethyl-5-propan-2-yl-9-tricyclo[4.3.1.03,7]decanyl] thiocyanate?
The IUPAC name of [(1S,3R,5S,6R,7R,9S)-1,3-dimethyl-5-propan-2-yl-9-tricyclo[4.3.1.03,7]decanyl] thiocyanate (CID 11265527) is [(1S,3R,5S,6R,7R,9S)-1,3-dimethyl-5-propan-2-yl-9-tricyclo[4.3.1.03,7]decanyl] thiocyanate.
What is the SMILES notation for [(1S,3R,5S,6R,7R,9S)-1,3-dimethyl-5-propan-2-yl-9-tricyclo[4.3.1.03,7]decanyl] thiocyanate?
The canonical SMILES for [(1S,3R,5S,6R,7R,9S)-1,3-dimethyl-5-propan-2-yl-9-tricyclo[4.3.1.03,7]decanyl] thiocyanate is CC(C)[C@@H]1C[C@]2(C)C[C@]3(C)C[C@H]1[C@H]2C[C@@H]3SC#N.
What is the InChIKey of [(1S,3R,5S,6R,7R,9S)-1,3-dimethyl-5-propan-2-yl-9-tricyclo[4.3.1.03,7]decanyl] thiocyanate?
The InChIKey is DFUFZLNZZBSSFX-FBRBKTQXSA-N. The full InChI is InChI=1S/C16H25NS/c1-10(2)11-6-15(3)8-16(4)7-12(11)13(15)5-14(16)18-9-17/h10-14H,5-8H2,1-4H3/t11-,12+,13+,14-,15+,16-/m0/s1.
What are the key properties of [(1S,3R,5S,6R,7R,9S)-1,3-dimethyl-5-propan-2-yl-9-tricyclo[4.3.1.03,7]decanyl] thiocyanate?
[(1S,3R,5S,6R,7R,9S)-1,3-dimethyl-5-propan-2-yl-9-tricyclo[4.3.1.03,7]decanyl] thiocyanate has a molecular weight of 263.45 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5S,6R,7R,9S)-1,3-dimethyl-5-propan-2-yl-9-tricyclo[4.3.1.03,7]decanyl] thiocyanate is sourced from PubChem (CID 11265527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).