[2-(4-methylphenyl)-2-oxoethyl] thiocyanate

C10H9NOS — CID 2806530

IUPAC[2-(4-methylphenyl)-2-oxoethyl] thiocyanate
SMILESCc1ccc(C(=O)CSC#N)cc1
InChIInChI=1S/C10H9NOS/c1-8-2-4-9(5-3-8)10(12)6-13-7-11/h2-5H,6H2,1H3
InChIKeyDNOVVJFVCQZBBL-UHFFFAOYSA-N
MW191.25 g/mol
LogP2.39
Rot. Bonds3

About [2-(4-methylphenyl)-2-oxoethyl] thiocyanate

[2-(4-methylphenyl)-2-oxoethyl] thiocyanate (PubChem CID 2806530) has the molecular formula C10H9NOS and a molecular weight of 191.25 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] thiocyanate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] thiocyanate
PubChem CID2806530
Molecular FormulaC10H9NOS
Molecular Weight191.25 g/mol
Exact Mass191.04
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] thiocyanate
SMILESCc1ccc(C(=O)CSC#N)cc1
InChIInChI=1S/C10H9NOS/c1-8-2-4-9(5-3-8)10(12)6-13-7-11/h2-5H,6H2,1H3
InChIKeyDNOVVJFVCQZBBL-UHFFFAOYSA-N
XLogP2.39
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 52.39
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 [2-(4-methylphenyl)-2-oxoethyl] thiocyanate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] thiocyanate (CID 2806530) is [2-(4-methylphenyl)-2-oxoethyl] thiocyanate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] thiocyanate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] thiocyanate is Cc1ccc(C(=O)CSC#N)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] thiocyanate?
The InChIKey is DNOVVJFVCQZBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NOS/c1-8-2-4-9(5-3-8)10(12)6-13-7-11/h2-5H,6H2,1H3.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] thiocyanate?
[2-(4-methylphenyl)-2-oxoethyl] thiocyanate has a molecular weight of 191.25 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] thiocyanate is sourced from PubChem (CID 2806530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).