(3S,5S)-1-isothiocyanato-3,5-dimethyladamantane

C13H19NS — CID 98044283

IUPAC(3S,5S)-1-isothiocyanato-3,5-dimethyladamantane
SMILESC[C@@]12CC3CC(N=C=S)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C13H19NS/c1-11-3-10-4-12(2,6-11)8-13(5-10,7-11)14-9-15/h10H,3-8H2,1-2H3/t10?,11-,12-,13?/m0/s1
InChIKeyGXBQJLFQKPPSHC-ZFQMDJOTSA-N
MW221.37 g/mol
LogP3.84
Rot. Bonds1

About (3S,5S)-1-isothiocyanato-3,5-dimethyladamantane

(3S,5S)-1-isothiocyanato-3,5-dimethyladamantane (PubChem CID 98044283) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is (3S,5S)-1-isothiocyanato-3,5-dimethyladamantane.

Molecular Properties

Compound Name(3S,5S)-1-isothiocyanato-3,5-dimethyladamantane
PubChem CID98044283
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name(3S,5S)-1-isothiocyanato-3,5-dimethyladamantane
SMILESC[C@@]12CC3CC(N=C=S)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C13H19NS/c1-11-3-10-4-12(2,6-11)8-13(5-10,7-11)14-9-15/h10H,3-8H2,1-2H3/t10?,11-,12-,13?/m0/s1
InChIKeyGXBQJLFQKPPSHC-ZFQMDJOTSA-N
XLogP3.84
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,3-diisothiocyanatoadamantane
CID 46942271
bis(1,3,5,7-tetramethyladamantane);1,3,5-trimethyladamantane
CID 158906766
1-isothiocyanatobicyclo[2.2.1]heptane
CID 57048175
2-(3,5-dimethyl-1-adamantyl)-1-hydroxyguanidine
CID 79986526
(3S,5S)-3,5-dimethyladamantan-1-amine
CID 6604403
N-(3-methyl-1-adamantyl)methanimine
CID 163642390
N-tert-butyl-3,5-dimethyladamantan-1-amine
CID 59574547
1,3-dimethyladamantane;1-methyladamantane;1,3,5,7-tetramethyladamantane;1,3,5-trimethyladamantane
CID 158375543
3,5-dimethyladamantan-1-amine;methane
CID 158883426
3,5-dimethyl-N-prop-2-ynyladamantan-1-amine
CID 4724203
3,5-dimethyladamantan-1-amine;methanol
CID 175025323
1-isothiocyanato-1,3,3,5-tetramethylcyclohexane
CID 141410211

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-isothiocyanato-3,5-dimethyladamantane?
The IUPAC name of (3S,5S)-1-isothiocyanato-3,5-dimethyladamantane (CID 98044283) is (3S,5S)-1-isothiocyanato-3,5-dimethyladamantane.
What is the SMILES notation for (3S,5S)-1-isothiocyanato-3,5-dimethyladamantane?
The canonical SMILES for (3S,5S)-1-isothiocyanato-3,5-dimethyladamantane is C[C@@]12CC3CC(N=C=S)(C1)C[C@@](C)(C3)C2.
What is the InChIKey of (3S,5S)-1-isothiocyanato-3,5-dimethyladamantane?
The InChIKey is GXBQJLFQKPPSHC-ZFQMDJOTSA-N. The full InChI is InChI=1S/C13H19NS/c1-11-3-10-4-12(2,6-11)8-13(5-10,7-11)14-9-15/h10H,3-8H2,1-2H3/t10?,11-,12-,13?/m0/s1.
What are the key properties of (3S,5S)-1-isothiocyanato-3,5-dimethyladamantane?
(3S,5S)-1-isothiocyanato-3,5-dimethyladamantane has a molecular weight of 221.37 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-isothiocyanato-3,5-dimethyladamantane is sourced from PubChem (CID 98044283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).