3-ethylheptanoyl isothiocyanate

C10H17NOS — CID 19774856

IUPAC3-ethylheptanoyl isothiocyanate
SMILESCCCCC(CC)CC(=O)N=C=S
InChIInChI=1S/C10H17NOS/c1-3-5-6-9(4-2)7-10(12)11-8-13/h9H,3-7H2,1-2H3
InChIKeyPLZOKIPYUJBOBP-UHFFFAOYSA-N
MW199.32 g/mol
LogP3.22
Rot. Bonds6

About 3-ethylheptanoyl isothiocyanate

3-ethylheptanoyl isothiocyanate (PubChem CID 19774856) has the molecular formula C10H17NOS and a molecular weight of 199.32 g/mol. Its IUPAC name is 3-ethylheptanoyl isothiocyanate.

Molecular Properties

Compound Name3-ethylheptanoyl isothiocyanate
PubChem CID19774856
Molecular FormulaC10H17NOS
Molecular Weight199.32 g/mol
Exact Mass199.10
IUPAC Name3-ethylheptanoyl isothiocyanate
SMILESCCCCC(CC)CC(=O)N=C=S
InChIInChI=1S/C10H17NOS/c1-3-5-6-9(4-2)7-10(12)11-8-13/h9H,3-7H2,1-2H3
InChIKeyPLZOKIPYUJBOBP-UHFFFAOYSA-N
XLogP3.22
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexanecarbonyl isothiocyanate
CID 6993632
Dodecanoyl isothiocyanate
CID 21890293
Heptanoyl isothiocyanate
CID 85579579
Tridecanoyl isothiocyanate
CID 135085615
2-Cyclopentylacetyl isothiocyanate
CID 16772803
3-Cyclopentylpropanoyl isothiocyanate
CID 16775438
Nonanoyl isothiocyanate
CID 19774855
1-Methylcyclohexane-1-carbonyl isothiocyanate
CID 21889901
Tetradecanoyl isothiocyanate
CID 21890402
2-Cyclohexylacetyl isothiocyanate
CID 21890498
4-Propylcyclohexane-1-carbonyl isothiocyanate
CID 21890589
2-Methylhexanoyl isothiocyanate
CID 21890727

Frequently Asked Questions

What is the IUPAC name of 3-ethylheptanoyl isothiocyanate?
The IUPAC name of 3-ethylheptanoyl isothiocyanate (CID 19774856) is 3-ethylheptanoyl isothiocyanate.
What is the SMILES notation for 3-ethylheptanoyl isothiocyanate?
The canonical SMILES for 3-ethylheptanoyl isothiocyanate is CCCCC(CC)CC(=O)N=C=S.
What is the InChIKey of 3-ethylheptanoyl isothiocyanate?
The InChIKey is PLZOKIPYUJBOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NOS/c1-3-5-6-9(4-2)7-10(12)11-8-13/h9H,3-7H2,1-2H3.
What are the key properties of 3-ethylheptanoyl isothiocyanate?
3-ethylheptanoyl isothiocyanate has a molecular weight of 199.32 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylheptanoyl isothiocyanate is sourced from PubChem (CID 19774856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).