[1-(3-chloro-4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl] thiocyanate

C13H14ClNO2S — CID 156850127

IUPAC[1-(3-chloro-4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl] thiocyanate
SMILESCOc1ccc(C(=O)C(SC#N)C(C)C)cc1Cl
InChIInChI=1S/C13H14ClNO2S/c1-8(2)13(18-7-15)12(16)9-4-5-11(17-3)10(14)6-9/h4-6,8,13H,1-3H3
InChIKeyKXHNNKLUAZYYCK-UHFFFAOYSA-N
MW283.78 g/mol
LogP3.77
Rot. Bonds5

About [1-(3-chloro-4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl] thiocyanate

[1-(3-chloro-4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl] thiocyanate (PubChem CID 156850127) has the molecular formula C13H14ClNO2S and a molecular weight of 283.78 g/mol. Its IUPAC name is [1-(3-chloro-4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl] thiocyanate.

Molecular Properties

Compound Name[1-(3-chloro-4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl] thiocyanate
PubChem CID156850127
Molecular FormulaC13H14ClNO2S
Molecular Weight283.78 g/mol
Exact Mass283.04
IUPAC Name[1-(3-chloro-4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl] thiocyanate
SMILESCOc1ccc(C(=O)C(SC#N)C(C)C)cc1Cl
InChIInChI=1S/C13H14ClNO2S/c1-8(2)13(18-7-15)12(16)9-4-5-11(17-3)10(14)6-9/h4-6,8,13H,1-3H3
InChIKeyKXHNNKLUAZYYCK-UHFFFAOYSA-N
XLogP3.77
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(3-chloro-4-methoxyphenyl)propan-1-one
CID 43144155
(2S)-2-bromo-1-(3-chloro-4-methoxyphenyl)propan-1-one
CID 93257982
(2S)-3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanenitrile
CID 34957180
2-amino-1-(3-chloro-4-methoxyphenyl)-3-hydroxypropan-1-one
CID 116920607
1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161730
1-(3-chloro-4-methoxyphenyl)-3-methylpentan-1-one
CID 114873991
2-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
CID 82075902
tert-butyl N-(2-methylprop-2-enyl)-N-propan-2-ylcarbamate;[1-(3,4-dichlorophenyl)-3-methyl-1-oxobutan-2-yl] thiocyanate
CID 156849167
1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one
CID 116830849
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
3-[[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-methylamino]butanenitrile
CID 63223438
3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanoic acid
CID 116918171

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl] thiocyanate?
The IUPAC name of [1-(3-chloro-4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl] thiocyanate (CID 156850127) is [1-(3-chloro-4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl] thiocyanate.
What is the SMILES notation for [1-(3-chloro-4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl] thiocyanate?
The canonical SMILES for [1-(3-chloro-4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl] thiocyanate is COc1ccc(C(=O)C(SC#N)C(C)C)cc1Cl.
What is the InChIKey of [1-(3-chloro-4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl] thiocyanate?
The InChIKey is KXHNNKLUAZYYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2S/c1-8(2)13(18-7-15)12(16)9-4-5-11(17-3)10(14)6-9/h4-6,8,13H,1-3H3.
What are the key properties of [1-(3-chloro-4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl] thiocyanate?
[1-(3-chloro-4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl] thiocyanate has a molecular weight of 283.78 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-methoxyphenyl)-3-methyl-1-oxobutan-2-yl] thiocyanate is sourced from PubChem (CID 156850127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).