3-(2-chlorophenoxy)propyl thiocyanate

C10H10ClNOS — CID 2227599

IUPAC3-(2-chlorophenoxy)propyl thiocyanate
SMILESN#CSCCCOc1ccccc1Cl
InChIInChI=1S/C10H10ClNOS/c11-9-4-1-2-5-10(9)13-6-3-7-14-8-12/h1-2,4-5H,3,6-7H2
InChIKeySWLAVLNHDBIYSY-UHFFFAOYSA-N
MW227.72 g/mol
LogP3.32
Rot. Bonds5

About 3-(2-chlorophenoxy)propyl thiocyanate

3-(2-chlorophenoxy)propyl thiocyanate (PubChem CID 2227599) has the molecular formula C10H10ClNOS and a molecular weight of 227.72 g/mol. Its IUPAC name is 3-(2-chlorophenoxy)propyl thiocyanate.

Molecular Properties

Compound Name3-(2-chlorophenoxy)propyl thiocyanate
PubChem CID2227599
Molecular FormulaC10H10ClNOS
Molecular Weight227.72 g/mol
Exact Mass227.02
IUPAC Name3-(2-chlorophenoxy)propyl thiocyanate
SMILESN#CSCCCOc1ccccc1Cl
InChIInChI=1S/C10H10ClNOS/c11-9-4-1-2-5-10(9)13-6-3-7-14-8-12/h1-2,4-5H,3,6-7H2
InChIKeySWLAVLNHDBIYSY-UHFFFAOYSA-N
XLogP3.32
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.72
LogP ≤ 53.32
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

3-(2-chlorophenoxy)propyl acetate
CID 59706608
1-chloro-2-(4-methoxybutoxy)benzene
CID 59339544
1-chloro-2-(6-propan-2-ylsulfanylhexoxy)benzene
CID 2232763
1-chloro-2-(4-methylpentoxy)benzene
CID 59060951
1-[3-(2-chlorophenoxy)propyl]-3-(2-cyanoethyl)urea
CID 108883678
3-[3-(2-chlorophenoxy)propoxy]propan-1-amine
CID 82353356
N'-[2-(2-chlorophenoxy)ethyl]ethane-1,2-diamine
CID 69274969
3-(2-chlorophenoxy)propane-1-sulfonyl fluoride
CID 165461018
3-(2-chlorophenoxy)-N,N-bis(cyanomethyl)propanamide
CID 60613497
1-[2-(2-chlorophenoxy)ethylsulfanyl]propan-2-amine
CID 66218937
2-(2-chlorophenoxy)ethyl N'-methylcarbamimidothioate
CID 8776329
2-[3-(2,5-dichlorophenyl)sulfanylpropoxy]benzonitrile
CID 43289948

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenoxy)propyl thiocyanate?
The IUPAC name of 3-(2-chlorophenoxy)propyl thiocyanate (CID 2227599) is 3-(2-chlorophenoxy)propyl thiocyanate.
What is the SMILES notation for 3-(2-chlorophenoxy)propyl thiocyanate?
The canonical SMILES for 3-(2-chlorophenoxy)propyl thiocyanate is N#CSCCCOc1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenoxy)propyl thiocyanate?
The InChIKey is SWLAVLNHDBIYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNOS/c11-9-4-1-2-5-10(9)13-6-3-7-14-8-12/h1-2,4-5H,3,6-7H2.
What are the key properties of 3-(2-chlorophenoxy)propyl thiocyanate?
3-(2-chlorophenoxy)propyl thiocyanate has a molecular weight of 227.72 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenoxy)propyl thiocyanate is sourced from PubChem (CID 2227599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).