[3-(5-chloro-2,4-dimethoxyphenyl)-2-methylpropyl] thiocyanate

C13H16ClNO2S — CID 112719666

IUPAC[3-(5-chloro-2,4-dimethoxyphenyl)-2-methylpropyl] thiocyanate
SMILESCOc1cc(OC)c(CC(C)CSC#N)cc1Cl
InChIInChI=1S/C13H16ClNO2S/c1-9(7-18-8-15)4-10-5-11(14)13(17-3)6-12(10)16-2/h5-6,9H,4,7H2,1-3H3
InChIKeyXMUXPRPZHQRZSW-UHFFFAOYSA-N
MW285.80 g/mol
LogP3.75
Rot. Bonds6

About [3-(5-chloro-2,4-dimethoxyphenyl)-2-methylpropyl] thiocyanate

[3-(5-chloro-2,4-dimethoxyphenyl)-2-methylpropyl] thiocyanate (PubChem CID 112719666) has the molecular formula C13H16ClNO2S and a molecular weight of 285.80 g/mol. Its IUPAC name is [3-(5-chloro-2,4-dimethoxyphenyl)-2-methylpropyl] thiocyanate.

Molecular Properties

Compound Name[3-(5-chloro-2,4-dimethoxyphenyl)-2-methylpropyl] thiocyanate
PubChem CID112719666
Molecular FormulaC13H16ClNO2S
Molecular Weight285.80 g/mol
Exact Mass285.06
IUPAC Name[3-(5-chloro-2,4-dimethoxyphenyl)-2-methylpropyl] thiocyanate
SMILESCOc1cc(OC)c(CC(C)CSC#N)cc1Cl
InChIInChI=1S/C13H16ClNO2S/c1-9(7-18-8-15)4-10-5-11(14)13(17-3)6-12(10)16-2/h5-6,9H,4,7H2,1-3H3
InChIKeyXMUXPRPZHQRZSW-UHFFFAOYSA-N
XLogP3.75
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-(5-chloro-2,4-dimethoxyphenyl)-2-methylpropyl] thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(2,5-dichlorophenyl)-2-methylpropyl] thiocyanate
CID 112718520
1-chloro-2,4-dimethoxy-5-(2-methylbut-3-ynyl)benzene
CID 83943337
[3-(2-hydroxy-3-methoxyphenyl)-2-methylpropyl] thiocyanate
CID 112718399
[3-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-2-methylpropyl] thiocyanate
CID 112718573
1-chloro-2,4-dimethoxy-5-(2-methylbut-3-enyl)benzene
CID 83943354
[3-(3-tert-butyl-4-methoxyphenyl)-2-methylpropyl] thiocyanate
CID 112719072
[3-(2-methoxy-6-methylphenyl)-2-methylpropyl] thiocyanate
CID 112717426
1-chloro-5-(chloromethyl)-2,4-dimethoxybenzene
CID 82645011
4-(5-chloro-2-methoxy-4-methylphenyl)-3-methylbutan-1-amine
CID 83937517
4-(5-chloro-2,4-dimethoxyphenyl)butane-1,2-diol
CID 83943367
3-(2-chloro-4,5-dimethoxyphenyl)propyl thiocyanate
CID 112719690
1-(5-chloro-2-methoxy-4-methylphenyl)propan-2-ol
CID 117306080

Frequently Asked Questions

What is the IUPAC name of [3-(5-chloro-2,4-dimethoxyphenyl)-2-methylpropyl] thiocyanate?
The IUPAC name of [3-(5-chloro-2,4-dimethoxyphenyl)-2-methylpropyl] thiocyanate (CID 112719666) is [3-(5-chloro-2,4-dimethoxyphenyl)-2-methylpropyl] thiocyanate.
What is the SMILES notation for [3-(5-chloro-2,4-dimethoxyphenyl)-2-methylpropyl] thiocyanate?
The canonical SMILES for [3-(5-chloro-2,4-dimethoxyphenyl)-2-methylpropyl] thiocyanate is COc1cc(OC)c(CC(C)CSC#N)cc1Cl.
What is the InChIKey of [3-(5-chloro-2,4-dimethoxyphenyl)-2-methylpropyl] thiocyanate?
The InChIKey is XMUXPRPZHQRZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2S/c1-9(7-18-8-15)4-10-5-11(14)13(17-3)6-12(10)16-2/h5-6,9H,4,7H2,1-3H3.
What are the key properties of [3-(5-chloro-2,4-dimethoxyphenyl)-2-methylpropyl] thiocyanate?
[3-(5-chloro-2,4-dimethoxyphenyl)-2-methylpropyl] thiocyanate has a molecular weight of 285.80 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-chloro-2,4-dimethoxyphenyl)-2-methylpropyl] thiocyanate is sourced from PubChem (CID 112719666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).