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

C16H25NS — CID 74052240

IUPAC(1,3-dimethyl-5-propan-2-yl-2-tricyclo[4.3.1.03,7]decanyl) thiocyanate
SMILESCC(C)C1CC2(C)C3CCC(C)(CC13)C2SC#N
InChIInChI=1S/C16H25NS/c1-10(2)11-8-16(4)13-5-6-15(3,7-12(11)13)14(16)18-9-17/h10-14H,5-8H2,1-4H3
InChIKeyNPFROIIKMDPVFR-UHFFFAOYSA-N
MW263.45 g/mol
LogP4.69
Rot. Bonds2

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

(1,3-dimethyl-5-propan-2-yl-2-tricyclo[4.3.1.03,7]decanyl) thiocyanate (PubChem CID 74052240) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is (1,3-dimethyl-5-propan-2-yl-2-tricyclo[4.3.1.03,7]decanyl) thiocyanate.

Molecular Properties

Compound Name(1,3-dimethyl-5-propan-2-yl-2-tricyclo[4.3.1.03,7]decanyl) thiocyanate
PubChem CID74052240
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC Name(1,3-dimethyl-5-propan-2-yl-2-tricyclo[4.3.1.03,7]decanyl) thiocyanate
SMILESCC(C)C1CC2(C)C3CCC(C)(CC13)C2SC#N
InChIInChI=1S/C16H25NS/c1-10(2)11-8-16(4)13-5-6-15(3,7-12(11)13)14(16)18-9-17/h10-14H,5-8H2,1-4H3
InChIKeyNPFROIIKMDPVFR-UHFFFAOYSA-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'}

Analyze (1,3-dimethyl-5-propan-2-yl-2-tricyclo[4.3.1.03,7]decanyl) thiocyanate with MolForge

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Launch Full Analysis

Related Compounds

N-[(3S,6R)-1,3-dimethyl-5-propan-2-yl-2-tricyclo[4.3.1.03,7]decanyl]formamide
CID 75202316
(5S)-1,3-dimethyl-5-propan-2-yltricyclo[4.3.1.03,7]decane
CID 135011219
(2S,3R,6R)-6-methyl-3-propan-2-ylbicyclo[4.1.0]heptan-2-ol
CID 131156042
1,3-dimethyl-6-propan-2-yl-2-oxatricyclo[5.3.1.03,8]undecane
CID 74051960
(1R,2S,5S,6R,9R,13S,14S,17R)-2,6,17-trimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadec-10-ene-10-carbonitrile
CID 95565370
(1R,2S,5S,6R,9S,13S,14S,17R)-2,6,17-trimethyl-14-propan-2-ylpentacyclo[9.7.0.02,9.05,9.013,17]octadec-10-ene-10-carbonitrile
CID 14136567
(6S,8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6-carbonitrile
CID 141192415
(1R,2S,3R,6R,9S,11R,12S,14S)-6,9,12-trimethyl-3-propan-2-yltetracyclo[7.5.0.02,6.012,14]tetradecan-11-ol
CID 162917025
(3R,5R,8R,9S,10R,13S,14S,17S)-3-hydroxy-5,13-dimethyl-2,3,4,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 10756731
methyl (1R,3R,5S,6S,7S)-1-methyl-2-oxo-5-propan-2-yltricyclo[4.3.1.03,7]decane-3-carboxylate
CID 177418994
3-[(3R,3aR,5aR,6S,9aS,9bS)-3a,6-dimethyl-7-oxo-3-propan-2-yl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-6-yl]propanenitrile
CID 158127449
1-methyl-1-(2-propan-2-ylcyclopropyl)cyclopropane
CID 123525117

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-5-propan-2-yl-2-tricyclo[4.3.1.03,7]decanyl) thiocyanate?
The IUPAC name of (1,3-dimethyl-5-propan-2-yl-2-tricyclo[4.3.1.03,7]decanyl) thiocyanate (CID 74052240) is (1,3-dimethyl-5-propan-2-yl-2-tricyclo[4.3.1.03,7]decanyl) thiocyanate.
What is the SMILES notation for (1,3-dimethyl-5-propan-2-yl-2-tricyclo[4.3.1.03,7]decanyl) thiocyanate?
The canonical SMILES for (1,3-dimethyl-5-propan-2-yl-2-tricyclo[4.3.1.03,7]decanyl) thiocyanate is CC(C)C1CC2(C)C3CCC(C)(CC13)C2SC#N.
What is the InChIKey of (1,3-dimethyl-5-propan-2-yl-2-tricyclo[4.3.1.03,7]decanyl) thiocyanate?
The InChIKey is NPFROIIKMDPVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NS/c1-10(2)11-8-16(4)13-5-6-15(3,7-12(11)13)14(16)18-9-17/h10-14H,5-8H2,1-4H3.
What are the key properties of (1,3-dimethyl-5-propan-2-yl-2-tricyclo[4.3.1.03,7]decanyl) thiocyanate?
(1,3-dimethyl-5-propan-2-yl-2-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 (1,3-dimethyl-5-propan-2-yl-2-tricyclo[4.3.1.03,7]decanyl) thiocyanate is sourced from PubChem (CID 74052240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).