3-(3-tert-butyl-2-methoxy-5-methylphenyl)pentyl thiocyanate

C18H27NOS — CID 112719633

IUPAC3-(3-tert-butyl-2-methoxy-5-methylphenyl)pentyl thiocyanate
SMILESCCC(CCSC#N)c1cc(C)cc(C(C)(C)C)c1OC
InChIInChI=1S/C18H27NOS/c1-7-14(8-9-21-12-19)15-10-13(2)11-16(17(15)20-6)18(3,4)5/h10-11,14H,7-9H2,1-6H3
InChIKeyCXRZYFGQDNWKRP-UHFFFAOYSA-N
MW305.49 g/mol
LogP5.40
Rot. Bonds6

About 3-(3-tert-butyl-2-methoxy-5-methylphenyl)pentyl thiocyanate

3-(3-tert-butyl-2-methoxy-5-methylphenyl)pentyl thiocyanate (PubChem CID 112719633) has the molecular formula C18H27NOS and a molecular weight of 305.49 g/mol. Its IUPAC name is 3-(3-tert-butyl-2-methoxy-5-methylphenyl)pentyl thiocyanate.

Molecular Properties

Compound Name3-(3-tert-butyl-2-methoxy-5-methylphenyl)pentyl thiocyanate
PubChem CID112719633
Molecular FormulaC18H27NOS
Molecular Weight305.49 g/mol
Exact Mass305.18
IUPAC Name3-(3-tert-butyl-2-methoxy-5-methylphenyl)pentyl thiocyanate
SMILESCCC(CCSC#N)c1cc(C)cc(C(C)(C)C)c1OC
InChIInChI=1S/C18H27NOS/c1-7-14(8-9-21-12-19)15-10-13(2)11-16(17(15)20-6)18(3,4)5/h10-11,14H,7-9H2,1-6H3
InChIKeyCXRZYFGQDNWKRP-UHFFFAOYSA-N
XLogP5.40
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.49
LogP ≤ 55.40
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-methoxy-5-methylphenyl)pentyl thiocyanate
CID 112718692
1-amino-4-(3-tert-butyl-2-methoxy-5-methylphenyl)hexan-2-ol
CID 83943002
2-[2-(3-tert-butyl-2-methoxy-5-methylphenyl)butyl]-3-ethyloxirane
CID 83942992
1-tert-butyl-2-methoxy-5-methyl-3-[(Z)-non-6-en-4-yl]benzene
CID 83942988
3-(2-methoxy-6-methylphenyl)pentyl thiocyanate
CID 112717425
3-(3,5-ditert-butyl-4-methoxyphenyl)propyl thiocyanate
CID 112719238
1-(3-tert-butyl-2-methoxy-5-methylphenyl)ethane-1,2-diol
CID 82292256
3-(4-ethoxy-2,3,6-trimethylphenyl)pentyl thiocyanate
CID 112719312
3-(3-tert-butyl-2-methoxy-5-methylphenyl)-3-(methylamino)propan-1-ol
CID 112512927
3-(3-tert-butyl-2-methoxy-5-methylphenyl)butanal
CID 117374437
[2-methoxy-5-methyl-3-(thiocyanatomethyl)phenyl]methyl thiocyanate
CID 2756736
3-(3-chloro-6-ethoxy-2,4-dimethylphenyl)pentyl thiocyanate
CID 112719172

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-2-methoxy-5-methylphenyl)pentyl thiocyanate?
The IUPAC name of 3-(3-tert-butyl-2-methoxy-5-methylphenyl)pentyl thiocyanate (CID 112719633) is 3-(3-tert-butyl-2-methoxy-5-methylphenyl)pentyl thiocyanate.
What is the SMILES notation for 3-(3-tert-butyl-2-methoxy-5-methylphenyl)pentyl thiocyanate?
The canonical SMILES for 3-(3-tert-butyl-2-methoxy-5-methylphenyl)pentyl thiocyanate is CCC(CCSC#N)c1cc(C)cc(C(C)(C)C)c1OC.
What is the InChIKey of 3-(3-tert-butyl-2-methoxy-5-methylphenyl)pentyl thiocyanate?
The InChIKey is CXRZYFGQDNWKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NOS/c1-7-14(8-9-21-12-19)15-10-13(2)11-16(17(15)20-6)18(3,4)5/h10-11,14H,7-9H2,1-6H3.
What are the key properties of 3-(3-tert-butyl-2-methoxy-5-methylphenyl)pentyl thiocyanate?
3-(3-tert-butyl-2-methoxy-5-methylphenyl)pentyl thiocyanate has a molecular weight of 305.49 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-2-methoxy-5-methylphenyl)pentyl thiocyanate is sourced from PubChem (CID 112719633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).