[(1S)-1-[(2S)-oxan-2-yl]ethyl] thiocyanate

C8H13NOS — CID 139548368

IUPAC[(1S)-1-[(2S)-oxan-2-yl]ethyl] thiocyanate
SMILESC[C@H](SC#N)[C@@H]1CCCCO1
InChIInChI=1S/C8H13NOS/c1-7(11-6-9)8-4-2-3-5-10-8/h7-8H,2-5H2,1H3/t7-,8-/m0/s1
InChIKeyJNNJWRPSOXUXBN-YUMQZZPRSA-N
MW171.26 g/mol
LogP2.16
Rot. Bonds2

About [(1S)-1-[(2S)-oxan-2-yl]ethyl] thiocyanate

[(1S)-1-[(2S)-oxan-2-yl]ethyl] thiocyanate (PubChem CID 139548368) has the molecular formula C8H13NOS and a molecular weight of 171.26 g/mol. Its IUPAC name is [(1S)-1-[(2S)-oxan-2-yl]ethyl] thiocyanate.

Molecular Properties

Compound Name[(1S)-1-[(2S)-oxan-2-yl]ethyl] thiocyanate
PubChem CID139548368
Molecular FormulaC8H13NOS
Molecular Weight171.26 g/mol
Exact Mass171.07
IUPAC Name[(1S)-1-[(2S)-oxan-2-yl]ethyl] thiocyanate
SMILESC[C@H](SC#N)[C@@H]1CCCCO1
InChIInChI=1S/C8H13NOS/c1-7(11-6-9)8-4-2-3-5-10-8/h7-8H,2-5H2,1H3/t7-,8-/m0/s1
InChIKeyJNNJWRPSOXUXBN-YUMQZZPRSA-N
XLogP2.16
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-N-methyl-1-[(2S)-oxan-2-yl]ethanamine
CID 144712346
2-(dimethoxymethyl)oxane
CID 101048405
(2S)-2-[(2R)-oxan-2-yl]propan-1-ol
CID 102227489
(2R)-2-[(2R)-oxan-2-yl]propan-1-ol
CID 124662505
bis(oxan-2-yl)methanol
CID 173021788
1-[1-(oxan-2-yl)ethyl]cyclopropan-1-amine
CID 84765664
1,3-bis(oxan-2-yl)butan-1-ol
CID 173130770
N-[1,3-bis(oxan-2-yl)butyl]-1,3-bis(oxan-2-yl)butan-1-amine
CID 173131029
3-hydroxy-2-methyl-3-(oxan-2-yl)propanoic acid
CID 67731056
(1R)-1-[(2S)-oxan-2-yl]prop-2-yn-1-amine
CID 124573145
2-(1-fluoropropyl)oxane
CID 67686037
1-(oxolan-2-yl)propane-1,2-diol
CID 142778097

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2S)-oxan-2-yl]ethyl] thiocyanate?
The IUPAC name of [(1S)-1-[(2S)-oxan-2-yl]ethyl] thiocyanate (CID 139548368) is [(1S)-1-[(2S)-oxan-2-yl]ethyl] thiocyanate.
What is the SMILES notation for [(1S)-1-[(2S)-oxan-2-yl]ethyl] thiocyanate?
The canonical SMILES for [(1S)-1-[(2S)-oxan-2-yl]ethyl] thiocyanate is C[C@H](SC#N)[C@@H]1CCCCO1.
What is the InChIKey of [(1S)-1-[(2S)-oxan-2-yl]ethyl] thiocyanate?
The InChIKey is JNNJWRPSOXUXBN-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H13NOS/c1-7(11-6-9)8-4-2-3-5-10-8/h7-8H,2-5H2,1H3/t7-,8-/m0/s1.
What are the key properties of [(1S)-1-[(2S)-oxan-2-yl]ethyl] thiocyanate?
[(1S)-1-[(2S)-oxan-2-yl]ethyl] thiocyanate has a molecular weight of 171.26 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2S)-oxan-2-yl]ethyl] thiocyanate is sourced from PubChem (CID 139548368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).