nonanoyl isothiocyanate

C10H17NOS — CID 19774855

IUPACnonanoyl isothiocyanate
SMILESCCCCCCCCC(=O)N=C=S
InChIInChI=1S/C10H17NOS/c1-2-3-4-5-6-7-8-10(12)11-9-13/h2-8H2,1H3
InChIKeyZUCLMVVTOVCONH-UHFFFAOYSA-N
MW199.32 g/mol
LogP3.37
Rot. Bonds7

About nonanoyl isothiocyanate

nonanoyl isothiocyanate (PubChem CID 19774855) has the molecular formula C10H17NOS and a molecular weight of 199.32 g/mol. Its IUPAC name is nonanoyl isothiocyanate.

Molecular Properties

Compound Namenonanoyl isothiocyanate
PubChem CID19774855
Molecular FormulaC10H17NOS
Molecular Weight199.32 g/mol
Exact Mass199.10
IUPAC Namenonanoyl isothiocyanate
SMILESCCCCCCCCC(=O)N=C=S
InChIInChI=1S/C10H17NOS/c1-2-3-4-5-6-7-8-10(12)11-9-13/h2-8H2,1H3
InChIKeyZUCLMVVTOVCONH-UHFFFAOYSA-N
XLogP3.37
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 53.37
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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Related Compounds

N-sulfanylideneoctanamide
CID 58219363
N-oxotetradecanamide
CID 87730431
N-oxooctanamide
CID 87234486
2-isocyanatooct-1-ene-1-thione
CID 155695120
N-methylidenedocosanamide
CID 175417802
N-methylidenehexacosanamide
CID 89187174
2-hydroxytetradecanoyl isothiocyanate
CID 71375409
henicosanoyl cyanide
CID 54273514
hexadecanoic acid;nickel
CID 87149195
icosanoic acid;nickel
CID 88817802
nickel;octan-2-one
CID 174810035
hexadecanoic acid;nickel
CID 88843968

Frequently Asked Questions

What is the IUPAC name of nonanoyl isothiocyanate?
The IUPAC name of nonanoyl isothiocyanate (CID 19774855) is nonanoyl isothiocyanate.
What is the SMILES notation for nonanoyl isothiocyanate?
The canonical SMILES for nonanoyl isothiocyanate is CCCCCCCCC(=O)N=C=S.
What is the InChIKey of nonanoyl isothiocyanate?
The InChIKey is ZUCLMVVTOVCONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NOS/c1-2-3-4-5-6-7-8-10(12)11-9-13/h2-8H2,1H3.
What are the key properties of nonanoyl isothiocyanate?
nonanoyl isothiocyanate has a molecular weight of 199.32 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonanoyl isothiocyanate is sourced from PubChem (CID 19774855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).