[(1S,2S)-2-isothiocyanatocyclohexyl]oxymethylbenzene

C14H17NOS — CID 11863573

IUPAC[(1S,2S)-2-isothiocyanatocyclohexyl]oxymethylbenzene
SMILESS=C=N[C@H]1CCCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C14H17NOS/c17-11-15-13-8-4-5-9-14(13)16-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-10H2/t13-,14-/m0/s1
InChIKeyDNRPSBSMXLYTQF-KBPBESRZSA-N
MW247.36 g/mol
LogP3.62
Rot. Bonds4

About [(1S,2S)-2-isothiocyanatocyclohexyl]oxymethylbenzene

[(1S,2S)-2-isothiocyanatocyclohexyl]oxymethylbenzene (PubChem CID 11863573) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is [(1S,2S)-2-isothiocyanatocyclohexyl]oxymethylbenzene.

Molecular Properties

Compound Name[(1S,2S)-2-isothiocyanatocyclohexyl]oxymethylbenzene
PubChem CID11863573
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC Name[(1S,2S)-2-isothiocyanatocyclohexyl]oxymethylbenzene
SMILESS=C=N[C@H]1CCCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C14H17NOS/c17-11-15-13-8-4-5-9-14(13)16-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-10H2/t13-,14-/m0/s1
InChIKeyDNRPSBSMXLYTQF-KBPBESRZSA-N
XLogP3.62
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 53.62
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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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-isothiocyanatocyclohexyl]oxymethylbenzene?
The IUPAC name of [(1S,2S)-2-isothiocyanatocyclohexyl]oxymethylbenzene (CID 11863573) is [(1S,2S)-2-isothiocyanatocyclohexyl]oxymethylbenzene.
What is the SMILES notation for [(1S,2S)-2-isothiocyanatocyclohexyl]oxymethylbenzene?
The canonical SMILES for [(1S,2S)-2-isothiocyanatocyclohexyl]oxymethylbenzene is S=C=N[C@H]1CCCC[C@@H]1OCc1ccccc1.
What is the InChIKey of [(1S,2S)-2-isothiocyanatocyclohexyl]oxymethylbenzene?
The InChIKey is DNRPSBSMXLYTQF-KBPBESRZSA-N. The full InChI is InChI=1S/C14H17NOS/c17-11-15-13-8-4-5-9-14(13)16-10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-10H2/t13-,14-/m0/s1.
What are the key properties of [(1S,2S)-2-isothiocyanatocyclohexyl]oxymethylbenzene?
[(1S,2S)-2-isothiocyanatocyclohexyl]oxymethylbenzene has a molecular weight of 247.36 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-isothiocyanatocyclohexyl]oxymethylbenzene is sourced from PubChem (CID 11863573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).