tridecanoyl isothiocyanate

C14H25NOS — CID 135085615

IUPACtridecanoyl isothiocyanate
SMILESCCCCCCCCCCCCC(=O)N=C=S
InChIInChI=1S/C14H25NOS/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)15-13-17/h2-12H2,1H3
InChIKeyCRKWBAMPOXJZNL-UHFFFAOYSA-N
MW255.43 g/mol
LogP4.93
Rot. Bonds11

About tridecanoyl isothiocyanate

tridecanoyl isothiocyanate (PubChem CID 135085615) has the molecular formula C14H25NOS and a molecular weight of 255.43 g/mol. Its IUPAC name is tridecanoyl isothiocyanate.

Molecular Properties

Compound Nametridecanoyl isothiocyanate
PubChem CID135085615
Molecular FormulaC14H25NOS
Molecular Weight255.43 g/mol
Exact Mass255.17
IUPAC Nametridecanoyl isothiocyanate
SMILESCCCCCCCCCCCCC(=O)N=C=S
InChIInChI=1S/C14H25NOS/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)15-13-17/h2-12H2,1H3
InChIKeyCRKWBAMPOXJZNL-UHFFFAOYSA-N
XLogP4.93
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tridecanoyl isothiocyanate?
The IUPAC name of tridecanoyl isothiocyanate (CID 135085615) is tridecanoyl isothiocyanate.
What is the SMILES notation for tridecanoyl isothiocyanate?
The canonical SMILES for tridecanoyl isothiocyanate is CCCCCCCCCCCCC(=O)N=C=S.
What is the InChIKey of tridecanoyl isothiocyanate?
The InChIKey is CRKWBAMPOXJZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NOS/c1-2-3-4-5-6-7-8-9-10-11-12-14(16)15-13-17/h2-12H2,1H3.
What are the key properties of tridecanoyl isothiocyanate?
tridecanoyl isothiocyanate has a molecular weight of 255.43 g/mol, XLogP of 4.93, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecanoyl isothiocyanate is sourced from PubChem (CID 135085615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).