(2-methoxy-2-phenylethyl) thiocyanate

C10H11NOS — CID 150744738

IUPAC(2-methoxy-2-phenylethyl) thiocyanate
SMILESCOC(CSC#N)c1ccccc1
InChIInChI=1S/C10H11NOS/c1-12-10(7-13-8-11)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
InChIKeyJUPCBBZAIBXDFM-UHFFFAOYSA-N
MW193.27 g/mol
LogP2.59
Rot. Bonds4

About (2-methoxy-2-phenylethyl) thiocyanate

(2-methoxy-2-phenylethyl) thiocyanate (PubChem CID 150744738) has the molecular formula C10H11NOS and a molecular weight of 193.27 g/mol. Its IUPAC name is (2-methoxy-2-phenylethyl) thiocyanate.

Molecular Properties

Compound Name(2-methoxy-2-phenylethyl) thiocyanate
PubChem CID150744738
Molecular FormulaC10H11NOS
Molecular Weight193.27 g/mol
Exact Mass193.06
IUPAC Name(2-methoxy-2-phenylethyl) thiocyanate
SMILESCOC(CSC#N)c1ccccc1
InChIInChI=1S/C10H11NOS/c1-12-10(7-13-8-11)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
InChIKeyJUPCBBZAIBXDFM-UHFFFAOYSA-N
XLogP2.59
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 52.59
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

benzene;[(1R)-1,2-dimethoxyethyl]benzene
CID 178156280
(2R)-2-methoxy-2-phenylethanol
CID 6950345
[(1S)-2-deuteriooxy-1-methoxyethyl]benzene
CID 140824843
1,2-bis(2-methoxy-2-phenylethyl)benzene
CID 90884874
N-(2-methoxy-2-phenylethyl)-N-propylpropan-1-amine
CID 3057528
N-iodo-2-methoxy-2-phenylethanamine
CID 175279844
[(1S)-2-ethoxy-1-methoxyethyl]benzene
CID 155459528
3-methoxy-3-phenylpropanoic acid
CID 13379217
4-(4-ethylphenyl)-4-methoxy-2-phenylbutanenitrile
CID 140967597
[(Z)-6-methoxy-1,6-diphenylhex-3-en-1-yn-3-yl]benzene
CID 101458062
(2-benzylselanyl-1-methoxyethyl)benzene
CID 15257784
[(2R)-2-methoxy-2-phenylethyl] [(2S)-2-methoxy-2-phenylethyl] carbonate
CID 102443903

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-phenylethyl) thiocyanate?
The IUPAC name of (2-methoxy-2-phenylethyl) thiocyanate (CID 150744738) is (2-methoxy-2-phenylethyl) thiocyanate.
What is the SMILES notation for (2-methoxy-2-phenylethyl) thiocyanate?
The canonical SMILES for (2-methoxy-2-phenylethyl) thiocyanate is COC(CSC#N)c1ccccc1.
What is the InChIKey of (2-methoxy-2-phenylethyl) thiocyanate?
The InChIKey is JUPCBBZAIBXDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NOS/c1-12-10(7-13-8-11)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3.
What are the key properties of (2-methoxy-2-phenylethyl) thiocyanate?
(2-methoxy-2-phenylethyl) thiocyanate has a molecular weight of 193.27 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-phenylethyl) thiocyanate is sourced from PubChem (CID 150744738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).