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

C14H23NO2S — CID 102452972

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-isothiocyanatopropanoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H](C)N=C=S
InChIInChI=1S/C14H23NO2S/c1-9(2)12-6-5-10(3)7-13(12)17-14(16)11(4)15-8-18/h9-13H,5-7H2,1-4H3/t10-,11+,12+,13-/m1/s1
InChIKeyFLFZZOPIUSCUHG-MROQNXINSA-N
MW269.41 g/mol
LogP3.48
Rot. Bonds4

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

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-isothiocyanatopropanoate (PubChem CID 102452972) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-isothiocyanatopropanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-isothiocyanatopropanoate
PubChem CID102452972
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-isothiocyanatopropanoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H](C)N=C=S
InChIInChI=1S/C14H23NO2S/c1-9(2)12-6-5-10(3)7-13(12)17-14(16)11(4)15-8-18/h9-13H,5-7H2,1-4H3/t10-,11+,12+,13-/m1/s1
InChIKeyFLFZZOPIUSCUHG-MROQNXINSA-N
XLogP3.48
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate
CID 51407482
1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate
CID 11887456
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-hydroxypropanoate
CID 42531163
(5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-3-oxobutanoate
CID 156702086
bis[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] but-2-ynedioate
CID 11868487
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
(5-methyl-2-propan-2-ylcyclohexyl) 2-hydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)acetate
CID 69102775
(5-methyl-2-propan-2-ylcyclohexyl) (2S)-2-(dimethylamino)propanoate
CID 126504136
methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
CID 157342153

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-isothiocyanatopropanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-isothiocyanatopropanoate (CID 102452972) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-isothiocyanatopropanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-isothiocyanatopropanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-isothiocyanatopropanoate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H](C)N=C=S.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-isothiocyanatopropanoate?
The InChIKey is FLFZZOPIUSCUHG-MROQNXINSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-9(2)12-6-5-10(3)7-13(12)17-14(16)11(4)15-8-18/h9-13H,5-7H2,1-4H3/t10-,11+,12+,13-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-isothiocyanatopropanoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-isothiocyanatopropanoate has a molecular weight of 269.41 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-isothiocyanatopropanoate is sourced from PubChem (CID 102452972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).