4-(4-chloro-3-methylphenoxy)butyl thiocyanate

C12H14ClNOS — CID 40556349

IUPAC4-(4-chloro-3-methylphenoxy)butyl thiocyanate
SMILESCc1cc(OCCCCSC#N)ccc1Cl
InChIInChI=1S/C12H14ClNOS/c1-10-8-11(4-5-12(10)13)15-6-2-3-7-16-9-14/h4-5,8H,2-3,6-7H2,1H3
InChIKeyKYRYVNHVCQRTHM-UHFFFAOYSA-N
MW255.77 g/mol
LogP4.02
Rot. Bonds6

About 4-(4-chloro-3-methylphenoxy)butyl thiocyanate

4-(4-chloro-3-methylphenoxy)butyl thiocyanate (PubChem CID 40556349) has the molecular formula C12H14ClNOS and a molecular weight of 255.77 g/mol. Its IUPAC name is 4-(4-chloro-3-methylphenoxy)butyl thiocyanate.

Molecular Properties

Compound Name4-(4-chloro-3-methylphenoxy)butyl thiocyanate
PubChem CID40556349
Molecular FormulaC12H14ClNOS
Molecular Weight255.77 g/mol
Exact Mass255.05
IUPAC Name4-(4-chloro-3-methylphenoxy)butyl thiocyanate
SMILESCc1cc(OCCCCSC#N)ccc1Cl
InChIInChI=1S/C12H14ClNOS/c1-10-8-11(4-5-12(10)13)15-6-2-3-7-16-9-14/h4-5,8H,2-3,6-7H2,1H3
InChIKeyKYRYVNHVCQRTHM-UHFFFAOYSA-N
XLogP4.02
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 54.02
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methylphenoxy)butyl thiocyanate?
The IUPAC name of 4-(4-chloro-3-methylphenoxy)butyl thiocyanate (CID 40556349) is 4-(4-chloro-3-methylphenoxy)butyl thiocyanate.
What is the SMILES notation for 4-(4-chloro-3-methylphenoxy)butyl thiocyanate?
The canonical SMILES for 4-(4-chloro-3-methylphenoxy)butyl thiocyanate is Cc1cc(OCCCCSC#N)ccc1Cl.
What is the InChIKey of 4-(4-chloro-3-methylphenoxy)butyl thiocyanate?
The InChIKey is KYRYVNHVCQRTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNOS/c1-10-8-11(4-5-12(10)13)15-6-2-3-7-16-9-14/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 4-(4-chloro-3-methylphenoxy)butyl thiocyanate?
4-(4-chloro-3-methylphenoxy)butyl thiocyanate has a molecular weight of 255.77 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methylphenoxy)butyl thiocyanate is sourced from PubChem (CID 40556349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).