5-(4-bromophenoxy)pentyl thiocyanate

C12H14BrNOS — CID 2238064

IUPAC5-(4-bromophenoxy)pentyl thiocyanate
SMILESN#CSCCCCCOc1ccc(Br)cc1
InChIInChI=1S/C12H14BrNOS/c13-11-4-6-12(7-5-11)15-8-2-1-3-9-16-10-14/h4-7H,1-3,8-9H2
InChIKeyCCMQXMXTWRMJLD-UHFFFAOYSA-N
MW300.22 g/mol
LogP4.21
Rot. Bonds7

About 5-(4-bromophenoxy)pentyl thiocyanate

5-(4-bromophenoxy)pentyl thiocyanate (PubChem CID 2238064) has the molecular formula C12H14BrNOS and a molecular weight of 300.22 g/mol. Its IUPAC name is 5-(4-bromophenoxy)pentyl thiocyanate.

Molecular Properties

Compound Name5-(4-bromophenoxy)pentyl thiocyanate
PubChem CID2238064
Molecular FormulaC12H14BrNOS
Molecular Weight300.22 g/mol
Exact Mass299.00
IUPAC Name5-(4-bromophenoxy)pentyl thiocyanate
SMILESN#CSCCCCCOc1ccc(Br)cc1
InChIInChI=1S/C12H14BrNOS/c13-11-4-6-12(7-5-11)15-8-2-1-3-9-16-10-14/h4-7H,1-3,8-9H2
InChIKeyCCMQXMXTWRMJLD-UHFFFAOYSA-N
XLogP4.21
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 54.21
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

4-Bromophenetole
CID 68523
2-Bromoethyl p-bromophenyl ether
CID 87797
4-Butoxybromobenzene
CID 142395
1-Bromo-4-(propan-2-yloxy)benzene
CID 228088
(4-Bromophenoxy)acetonitrile
CID 598823
1-Bromo-4-propoxybenzene
CID 2734198
1-Bromo-4-(pentyloxy)benzene
CID 7016905
1-Bromo-4-(ethenyloxy)benzene
CID 11401372
O-[4-(4-bromophenoxy)butyl]hydroxylamine;hydrochloride
CID 44523118
2-(2-Bromo-4-phenoxyphenoxy)ethyl thiocyanate
CID 10043448
2-(3-Bromophenoxy)ethyl thiocyanate
CID 10491403
2-[4-(3-Bromophenoxy)phenoxy]ethyl thiocyanate
CID 10784026

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenoxy)pentyl thiocyanate?
The IUPAC name of 5-(4-bromophenoxy)pentyl thiocyanate (CID 2238064) is 5-(4-bromophenoxy)pentyl thiocyanate.
What is the SMILES notation for 5-(4-bromophenoxy)pentyl thiocyanate?
The canonical SMILES for 5-(4-bromophenoxy)pentyl thiocyanate is N#CSCCCCCOc1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenoxy)pentyl thiocyanate?
The InChIKey is CCMQXMXTWRMJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNOS/c13-11-4-6-12(7-5-11)15-8-2-1-3-9-16-10-14/h4-7H,1-3,8-9H2.
What are the key properties of 5-(4-bromophenoxy)pentyl thiocyanate?
5-(4-bromophenoxy)pentyl thiocyanate has a molecular weight of 300.22 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenoxy)pentyl thiocyanate is sourced from PubChem (CID 2238064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).