(4-methoxycyclohexa-1,3-dien-1-yl) thiocyanate

C8H9NOS — CID 143939759

IUPAC(4-methoxycyclohexa-1,3-dien-1-yl) thiocyanate
SMILESCOC1=CC=C(SC#N)CC1
InChIInChI=1S/C8H9NOS/c1-10-7-2-4-8(5-3-7)11-6-9/h2,4H,3,5H2,1H3
InChIKeyFAACEEJTZCYBII-UHFFFAOYSA-N
MW167.23 g/mol
LogP2.41
Rot. Bonds2

About (4-methoxycyclohexa-1,3-dien-1-yl) thiocyanate

(4-methoxycyclohexa-1,3-dien-1-yl) thiocyanate (PubChem CID 143939759) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is (4-methoxycyclohexa-1,3-dien-1-yl) thiocyanate.

Molecular Properties

Compound Name(4-methoxycyclohexa-1,3-dien-1-yl) thiocyanate
PubChem CID143939759
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC Name(4-methoxycyclohexa-1,3-dien-1-yl) thiocyanate
SMILESCOC1=CC=C(SC#N)CC1
InChIInChI=1S/C8H9NOS/c1-10-7-2-4-8(5-3-7)11-6-9/h2,4H,3,5H2,1H3
InChIKeyFAACEEJTZCYBII-UHFFFAOYSA-N
XLogP2.41
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 52.41
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

(4-Methoxycyclohexa-1,3-dien-1-yl)-trimethyl-lambda4-sulfane
CID 123297929
1-Methoxy-3-methylsulfanylcyclohexa-1,3-diene
CID 130240034
1-[(E)-hex-2-en-3-yl]sulfanyl-4-methoxycyclohexa-1,3-diene
CID 146424210

Frequently Asked Questions

What is the IUPAC name of (4-methoxycyclohexa-1,3-dien-1-yl) thiocyanate?
The IUPAC name of (4-methoxycyclohexa-1,3-dien-1-yl) thiocyanate (CID 143939759) is (4-methoxycyclohexa-1,3-dien-1-yl) thiocyanate.
What is the SMILES notation for (4-methoxycyclohexa-1,3-dien-1-yl) thiocyanate?
The canonical SMILES for (4-methoxycyclohexa-1,3-dien-1-yl) thiocyanate is COC1=CC=C(SC#N)CC1.
What is the InChIKey of (4-methoxycyclohexa-1,3-dien-1-yl) thiocyanate?
The InChIKey is FAACEEJTZCYBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS/c1-10-7-2-4-8(5-3-7)11-6-9/h2,4H,3,5H2,1H3.
What are the key properties of (4-methoxycyclohexa-1,3-dien-1-yl) thiocyanate?
(4-methoxycyclohexa-1,3-dien-1-yl) thiocyanate has a molecular weight of 167.23 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycyclohexa-1,3-dien-1-yl) thiocyanate is sourced from PubChem (CID 143939759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).