[3-cyclopropyl-1-(3,4-dichlorophenyl)-1-oxopropan-2-yl] thiocyanate

C13H11Cl2NOS — CID 156849199

IUPAC[3-cyclopropyl-1-(3,4-dichlorophenyl)-1-oxopropan-2-yl] thiocyanate
SMILESN#CSC(CC1CC1)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H11Cl2NOS/c14-10-4-3-9(6-11(10)15)13(17)12(18-7-16)5-8-1-2-8/h3-4,6,8,12H,1-2,5H2
InChIKeyPVNJOAPFQQRWIO-UHFFFAOYSA-N
MW300.21 g/mol
LogP4.56
Rot. Bonds5

About [3-cyclopropyl-1-(3,4-dichlorophenyl)-1-oxopropan-2-yl] thiocyanate

[3-cyclopropyl-1-(3,4-dichlorophenyl)-1-oxopropan-2-yl] thiocyanate (PubChem CID 156849199) has the molecular formula C13H11Cl2NOS and a molecular weight of 300.21 g/mol. Its IUPAC name is [3-cyclopropyl-1-(3,4-dichlorophenyl)-1-oxopropan-2-yl] thiocyanate.

Molecular Properties

Compound Name[3-cyclopropyl-1-(3,4-dichlorophenyl)-1-oxopropan-2-yl] thiocyanate
PubChem CID156849199
Molecular FormulaC13H11Cl2NOS
Molecular Weight300.21 g/mol
Exact Mass298.99
IUPAC Name[3-cyclopropyl-1-(3,4-dichlorophenyl)-1-oxopropan-2-yl] thiocyanate
SMILESN#CSC(CC1CC1)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H11Cl2NOS/c14-10-4-3-9(6-11(10)15)13(17)12(18-7-16)5-8-1-2-8/h3-4,6,8,12H,1-2,5H2
InChIKeyPVNJOAPFQQRWIO-UHFFFAOYSA-N
XLogP4.56
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 54.56
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

2-(3,4-dichlorobenzoyl)pentanenitrile
CID 79405268
2-cyclopropyl-1-(3,4-dichlorophenyl)-2-methoxyethanone
CID 116708959
cyclopropyl-(3,4-dichlorophenyl)methanone
CID 19806646
1-(3,4-dichlorophenyl)-2-methylbutan-1-one
CID 43344477
3-(3,4-dichlorophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525125
3-(3,4-dichlorophenyl)-3-oxopropanenitrile
CID 2758063
3-amino-1-(3,4-dichlorophenyl)-2-methylpropan-1-one
CID 116564611
1-(3,4-dichlorophenyl)-2,2-diethoxyethanone
CID 79495539
3-(3,4-dichlorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 62830465
3-(3,4-dichlorophenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 61496328
2-(cyclopentylmethylsulfanyl)-1-(3,4-dichlorophenyl)ethanone
CID 63407663
cyclobutyl-(3,4-dichlorophenyl)methanone
CID 24724150

Frequently Asked Questions

What is the IUPAC name of [3-cyclopropyl-1-(3,4-dichlorophenyl)-1-oxopropan-2-yl] thiocyanate?
The IUPAC name of [3-cyclopropyl-1-(3,4-dichlorophenyl)-1-oxopropan-2-yl] thiocyanate (CID 156849199) is [3-cyclopropyl-1-(3,4-dichlorophenyl)-1-oxopropan-2-yl] thiocyanate.
What is the SMILES notation for [3-cyclopropyl-1-(3,4-dichlorophenyl)-1-oxopropan-2-yl] thiocyanate?
The canonical SMILES for [3-cyclopropyl-1-(3,4-dichlorophenyl)-1-oxopropan-2-yl] thiocyanate is N#CSC(CC1CC1)C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [3-cyclopropyl-1-(3,4-dichlorophenyl)-1-oxopropan-2-yl] thiocyanate?
The InChIKey is PVNJOAPFQQRWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NOS/c14-10-4-3-9(6-11(10)15)13(17)12(18-7-16)5-8-1-2-8/h3-4,6,8,12H,1-2,5H2.
What are the key properties of [3-cyclopropyl-1-(3,4-dichlorophenyl)-1-oxopropan-2-yl] thiocyanate?
[3-cyclopropyl-1-(3,4-dichlorophenyl)-1-oxopropan-2-yl] thiocyanate has a molecular weight of 300.21 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclopropyl-1-(3,4-dichlorophenyl)-1-oxopropan-2-yl] thiocyanate is sourced from PubChem (CID 156849199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).