3-(5-chloro-2-ethoxyphenyl)butyl thiocyanate

C13H16ClNOS — CID 112718719

IUPAC3-(5-chloro-2-ethoxyphenyl)butyl thiocyanate
SMILESCCOc1ccc(Cl)cc1C(C)CCSC#N
InChIInChI=1S/C13H16ClNOS/c1-3-16-13-5-4-11(14)8-12(13)10(2)6-7-17-9-15/h4-5,8,10H,3,6-7H2,1-2H3
InChIKeyVPYCMKONIVHZSK-UHFFFAOYSA-N
MW269.80 g/mol
LogP4.45
Rot. Bonds6

About 3-(5-chloro-2-ethoxyphenyl)butyl thiocyanate

3-(5-chloro-2-ethoxyphenyl)butyl thiocyanate (PubChem CID 112718719) has the molecular formula C13H16ClNOS and a molecular weight of 269.80 g/mol. Its IUPAC name is 3-(5-chloro-2-ethoxyphenyl)butyl thiocyanate.

Molecular Properties

Compound Name3-(5-chloro-2-ethoxyphenyl)butyl thiocyanate
PubChem CID112718719
Molecular FormulaC13H16ClNOS
Molecular Weight269.80 g/mol
Exact Mass269.06
IUPAC Name3-(5-chloro-2-ethoxyphenyl)butyl thiocyanate
SMILESCCOc1ccc(Cl)cc1C(C)CCSC#N
InChIInChI=1S/C13H16ClNOS/c1-3-16-13-5-4-11(14)8-12(13)10(2)6-7-17-9-15/h4-5,8,10H,3,6-7H2,1-2H3
InChIKeyVPYCMKONIVHZSK-UHFFFAOYSA-N
XLogP4.45
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 54.45
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

2-(4-bromobutan-2-yl)-4-chloro-1-ethoxybenzene
CID 83933223
3-(3,4-diethoxyphenyl)butyl thiocyanate
CID 112717384
4-chloro-1-ethoxy-2-[(Z)-hept-4-en-2-yl]benzene
CID 83933310
4-(5-chloro-2-ethoxyphenyl)pentane-1,2-diol
CID 83933329
3-(2,3-dichlorophenyl)butyl thiocyanate
CID 112717515
4-(2-ethoxy-5-methylphenyl)pentanenitrile
CID 83933673
4-(2,5-diethoxyphenyl)pentanenitrile
CID 83942836
3-(2,5-diethylphenyl)butyl thiocyanate
CID 112717069
3-(2-ethyl-4-methoxyphenyl)butyl thiocyanate
CID 112719500
4-chloro-2-ethoxybenzonitrile
CID 22721189
2-(4-chlorobutan-2-yl)-1-ethoxy-4-methylbenzene
CID 83933609
2-(4-bromobutan-2-yl)-4-chloro-1-methoxybenzene
CID 82093766

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-ethoxyphenyl)butyl thiocyanate?
The IUPAC name of 3-(5-chloro-2-ethoxyphenyl)butyl thiocyanate (CID 112718719) is 3-(5-chloro-2-ethoxyphenyl)butyl thiocyanate.
What is the SMILES notation for 3-(5-chloro-2-ethoxyphenyl)butyl thiocyanate?
The canonical SMILES for 3-(5-chloro-2-ethoxyphenyl)butyl thiocyanate is CCOc1ccc(Cl)cc1C(C)CCSC#N.
What is the InChIKey of 3-(5-chloro-2-ethoxyphenyl)butyl thiocyanate?
The InChIKey is VPYCMKONIVHZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNOS/c1-3-16-13-5-4-11(14)8-12(13)10(2)6-7-17-9-15/h4-5,8,10H,3,6-7H2,1-2H3.
What are the key properties of 3-(5-chloro-2-ethoxyphenyl)butyl thiocyanate?
3-(5-chloro-2-ethoxyphenyl)butyl thiocyanate has a molecular weight of 269.80 g/mol, XLogP of 4.45, 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-ethoxyphenyl)butyl thiocyanate is sourced from PubChem (CID 112718719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).