[(1R,2R)-2-isothiocyanatocyclopentyl]oxymethylbenzene

C13H15NOS — CID 11863569

IUPAC[(1R,2R)-2-isothiocyanatocyclopentyl]oxymethylbenzene
SMILESS=C=N[C@@H]1CCC[C@H]1OCc1ccccc1
InChIInChI=1S/C13H15NOS/c16-10-14-12-7-4-8-13(12)15-9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-9H2/t12-,13-/m1/s1
InChIKeyXPXSISUCDSDZAB-CHWSQXEVSA-N
MW233.34 g/mol
LogP3.23
Rot. Bonds4

About [(1R,2R)-2-isothiocyanatocyclopentyl]oxymethylbenzene

[(1R,2R)-2-isothiocyanatocyclopentyl]oxymethylbenzene (PubChem CID 11863569) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is [(1R,2R)-2-isothiocyanatocyclopentyl]oxymethylbenzene.

Molecular Properties

Compound Name[(1R,2R)-2-isothiocyanatocyclopentyl]oxymethylbenzene
PubChem CID11863569
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name[(1R,2R)-2-isothiocyanatocyclopentyl]oxymethylbenzene
SMILESS=C=N[C@@H]1CCC[C@H]1OCc1ccccc1
InChIInChI=1S/C13H15NOS/c16-10-14-12-7-4-8-13(12)15-9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-9H2/t12-,13-/m1/s1
InChIKeyXPXSISUCDSDZAB-CHWSQXEVSA-N
XLogP3.23
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[(1S,2S)-2-isocyanatocyclopentyl]oxymethylbenzene
CID 11863571
(2-phenylmethoxycyclopentyl)oxymethylbenzene
CID 14085268
[(1R,2R)-2-phenylmethoxycyclopentyl]azanium
CID 11863648
[2-(isocyanatomethyl)cyclopentyl]oxymethylbenzene
CID 115038299
trans-(1R,2R)-2-phenylmethoxycyclopentan-1-amine;hydrobromide
CID 18681682
cis-(1R,2S)-2-phenylmethoxycyclohexan-1-ol
CID 10262402
[(1R,2S)-2-methylcyclohexyl]oxymethylbenzene
CID 168960565
trans-(1R,2R)-N-methyl-2-phenylmethoxycyclopentan-1-amine
CID 58216107
2-[(1S,2R)-2-phenylmethoxycyclopentyl]isoindole-1,3-dione
CID 68810098
(1S,2S,6R)-2-chloro-6-phenylmethoxycyclohexan-1-ol
CID 15936956
2-(2-phenylmethoxycyclopentyl)acetic acid
CID 115040131
trans-(1S,2S)-2-aminocyclopentan-1-ol;trans-(1S,2S)-2-phenylmethoxycyclopentan-1-amine;hydrochloride
CID 159130348

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-isothiocyanatocyclopentyl]oxymethylbenzene?
The IUPAC name of [(1R,2R)-2-isothiocyanatocyclopentyl]oxymethylbenzene (CID 11863569) is [(1R,2R)-2-isothiocyanatocyclopentyl]oxymethylbenzene.
What is the SMILES notation for [(1R,2R)-2-isothiocyanatocyclopentyl]oxymethylbenzene?
The canonical SMILES for [(1R,2R)-2-isothiocyanatocyclopentyl]oxymethylbenzene is S=C=N[C@@H]1CCC[C@H]1OCc1ccccc1.
What is the InChIKey of [(1R,2R)-2-isothiocyanatocyclopentyl]oxymethylbenzene?
The InChIKey is XPXSISUCDSDZAB-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H15NOS/c16-10-14-12-7-4-8-13(12)15-9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-9H2/t12-,13-/m1/s1.
What are the key properties of [(1R,2R)-2-isothiocyanatocyclopentyl]oxymethylbenzene?
[(1R,2R)-2-isothiocyanatocyclopentyl]oxymethylbenzene has a molecular weight of 233.34 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-isothiocyanatocyclopentyl]oxymethylbenzene is sourced from PubChem (CID 11863569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).