[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-thiocyanatoacetate

C13H21NO2S — CID 25359514

IUPAC[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-thiocyanatoacetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)CSC#N
InChIInChI=1S/C13H21NO2S/c1-9(2)11-5-4-10(3)6-12(11)16-13(15)7-17-8-14/h9-12H,4-7H2,1-3H3/t10-,11+,12+/m1/s1
InChIKeyFDGPAKWUGILGAQ-WOPDTQHZSA-N
MW255.38 g/mol
LogP3.20
Rot. Bonds4

About [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-thiocyanatoacetate

[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-thiocyanatoacetate (PubChem CID 25359514) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-thiocyanatoacetate.

Molecular Properties

Compound Name[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-thiocyanatoacetate
PubChem CID25359514
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-thiocyanatoacetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)CSC#N
InChIInChI=1S/C13H21NO2S/c1-9(2)11-5-4-10(3)6-12(11)16-13(15)7-17-8-14/h9-12H,4-7H2,1-3H3/t10-,11+,12+/m1/s1
InChIKeyFDGPAKWUGILGAQ-WOPDTQHZSA-N
XLogP3.20
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) 2-cyanoacetate
CID 2750806
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
[(1S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methoxyacetate
CID 175905801
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate
CID 39870900
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
CID 172731984
trimethyl-[2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium
CID 45048327
trimethyl-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]azanium;hydrochloride
CID 11403605
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-aminoacetate;hydrochloride
CID 67305263
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetate
CID 7065895
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-hydroxybutanoate
CID 134294532

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-thiocyanatoacetate?
The IUPAC name of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-thiocyanatoacetate (CID 25359514) is [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-thiocyanatoacetate.
What is the SMILES notation for [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-thiocyanatoacetate?
The canonical SMILES for [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-thiocyanatoacetate is CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)CSC#N.
What is the InChIKey of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-thiocyanatoacetate?
The InChIKey is FDGPAKWUGILGAQ-WOPDTQHZSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-9(2)11-5-4-10(3)6-12(11)16-13(15)7-17-8-14/h9-12H,4-7H2,1-3H3/t10-,11+,12+/m1/s1.
What are the key properties of [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-thiocyanatoacetate?
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-thiocyanatoacetate has a molecular weight of 255.38 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-thiocyanatoacetate is sourced from PubChem (CID 25359514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).