3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propyl thiocyanate

C14H18ClNOS — CID 112719246

IUPAC3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propyl thiocyanate
SMILESCOc1c(CCCSC#N)cc(Cl)cc1C(C)C
InChIInChI=1S/C14H18ClNOS/c1-10(2)13-8-12(15)7-11(14(13)17-3)5-4-6-18-9-16/h7-8,10H,4-6H2,1-3H3
InChIKeyOWKRAGKOZIEORM-UHFFFAOYSA-N
MW283.82 g/mol
LogP4.62
Rot. Bonds6

About 3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propyl thiocyanate

3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propyl thiocyanate (PubChem CID 112719246) has the molecular formula C14H18ClNOS and a molecular weight of 283.82 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propyl thiocyanate.

Molecular Properties

Compound Name3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propyl thiocyanate
PubChem CID112719246
Molecular FormulaC14H18ClNOS
Molecular Weight283.82 g/mol
Exact Mass283.08
IUPAC Name3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propyl thiocyanate
SMILESCOc1c(CCCSC#N)cc(Cl)cc1C(C)C
InChIInChI=1S/C14H18ClNOS/c1-10(2)13-8-12(15)7-11(14(13)17-3)5-4-6-18-9-16/h7-8,10H,4-6H2,1-3H3
InChIKeyOWKRAGKOZIEORM-UHFFFAOYSA-N
XLogP4.62
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.82
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1-(3-chloropropyl)-2-methoxy-3-propan-2-ylbenzene
CID 83938688
3-(3,5-dichloro-2-ethoxyphenyl)propyl thiocyanate
CID 112719473
3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propanoic acid
CID 82265884
3-(2-chloro-4,5-dimethoxyphenyl)propyl thiocyanate
CID 112719690
methyl 3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propanoate
CID 82552820
1-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propan-2-ol
CID 117358952
1-[2-(5-chloro-2-methoxy-3-propan-2-ylphenyl)ethyl]piperazine
CID 82265920
5-chloro-2-methoxy-1-[(Z)-2-methylpent-3-enyl]-3-propan-2-ylbenzene
CID 83938771
3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-2-methylpropanoic acid
CID 117430052
4-[2-(5-chloro-2-methoxy-3-propan-2-ylphenyl)ethyl]-1-ethyltriazole
CID 112719250
3-(3,5-ditert-butyl-4-methoxyphenyl)propyl thiocyanate
CID 112719238
5-chloro-2-methoxy-3-propan-2-ylphenol
CID 82265898

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propyl thiocyanate?
The IUPAC name of 3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propyl thiocyanate (CID 112719246) is 3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propyl thiocyanate.
What is the SMILES notation for 3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propyl thiocyanate?
The canonical SMILES for 3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propyl thiocyanate is COc1c(CCCSC#N)cc(Cl)cc1C(C)C.
What is the InChIKey of 3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propyl thiocyanate?
The InChIKey is OWKRAGKOZIEORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNOS/c1-10(2)13-8-12(15)7-11(14(13)17-3)5-4-6-18-9-16/h7-8,10H,4-6H2,1-3H3.
What are the key properties of 3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propyl thiocyanate?
3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propyl thiocyanate has a molecular weight of 283.82 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propyl thiocyanate is sourced from PubChem (CID 112719246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).