(4-methoxycyclohex-3-en-1-yl) thiocyanate

C8H11NOS — CID 143939753

IUPAC(4-methoxycyclohex-3-en-1-yl) thiocyanate
SMILESCOC1=CCC(SC#N)CC1
InChIInChI=1S/C8H11NOS/c1-10-7-2-4-8(5-3-7)11-6-9/h2,8H,3-5H2,1H3
InChIKeyYSZLXPGFRUSKEO-UHFFFAOYSA-N
MW169.25 g/mol
LogP2.28
Rot. Bonds2

About (4-methoxycyclohex-3-en-1-yl) thiocyanate

(4-methoxycyclohex-3-en-1-yl) thiocyanate (PubChem CID 143939753) has the molecular formula C8H11NOS and a molecular weight of 169.25 g/mol. Its IUPAC name is (4-methoxycyclohex-3-en-1-yl) thiocyanate.

Molecular Properties

Compound Name(4-methoxycyclohex-3-en-1-yl) thiocyanate
PubChem CID143939753
Molecular FormulaC8H11NOS
Molecular Weight169.25 g/mol
Exact Mass169.06
IUPAC Name(4-methoxycyclohex-3-en-1-yl) thiocyanate
SMILESCOC1=CCC(SC#N)CC1
InChIInChI=1S/C8H11NOS/c1-10-7-2-4-8(5-3-7)11-6-9/h2,8H,3-5H2,1H3
InChIKeyYSZLXPGFRUSKEO-UHFFFAOYSA-N
XLogP2.28
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 52.28
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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Frequently Asked Questions

What is the IUPAC name of (4-methoxycyclohex-3-en-1-yl) thiocyanate?
The IUPAC name of (4-methoxycyclohex-3-en-1-yl) thiocyanate (CID 143939753) is (4-methoxycyclohex-3-en-1-yl) thiocyanate.
What is the SMILES notation for (4-methoxycyclohex-3-en-1-yl) thiocyanate?
The canonical SMILES for (4-methoxycyclohex-3-en-1-yl) thiocyanate is COC1=CCC(SC#N)CC1.
What is the InChIKey of (4-methoxycyclohex-3-en-1-yl) thiocyanate?
The InChIKey is YSZLXPGFRUSKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NOS/c1-10-7-2-4-8(5-3-7)11-6-9/h2,8H,3-5H2,1H3.
What are the key properties of (4-methoxycyclohex-3-en-1-yl) thiocyanate?
(4-methoxycyclohex-3-en-1-yl) thiocyanate has a molecular weight of 169.25 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycyclohex-3-en-1-yl) thiocyanate is sourced from PubChem (CID 143939753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).