(8-methyl-6,7-dioxononyl) thiocyanate

C11H17NO2S — CID 130201602

IUPAC(8-methyl-6,7-dioxononyl) thiocyanate
SMILESCC(C)C(=O)C(=O)CCCCCSC#N
InChIInChI=1S/C11H17NO2S/c1-9(2)11(14)10(13)6-4-3-5-7-15-8-12/h9H,3-7H2,1-2H3
InChIKeyBSYHOKGLJBNBOE-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.56
Rot. Bonds8

About (8-methyl-6,7-dioxononyl) thiocyanate

(8-methyl-6,7-dioxononyl) thiocyanate (PubChem CID 130201602) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is (8-methyl-6,7-dioxononyl) thiocyanate.

Molecular Properties

Compound Name(8-methyl-6,7-dioxononyl) thiocyanate
PubChem CID130201602
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name(8-methyl-6,7-dioxononyl) thiocyanate
SMILESCC(C)C(=O)C(=O)CCCCCSC#N
InChIInChI=1S/C11H17NO2S/c1-9(2)11(14)10(13)6-4-3-5-7-15-8-12/h9H,3-7H2,1-2H3
InChIKeyBSYHOKGLJBNBOE-UHFFFAOYSA-N
XLogP2.56
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 5-thiocyanatopentanoate
CID 137495366
12-thiocyanatododecyl acetate
CID 129069437
9-thiocyanatononyl acetate
CID 129069422
ethyl 5-thiocyanatopentanoate
CID 86008958
6-thiocyanatohexyl butanoate
CID 129069436
[octadecanoyloxy(9-thiocyanatononoxy)silyl] octadecanoate
CID 151253081
3-thiocyanatopropyl acetate
CID 10820856
9-methylsulfinylnonyl thiocyanate
CID 141341789
[methyl-[(Z)-octadec-9-enoyl]oxy-(10-thiocyanatodecyl)silyl] (Z)-octadec-9-enoate
CID 150615480
ethyl 7-cyano-2-oxoheptanoate
CID 24722231
12-methyltridecane-3,4,11-trione
CID 22953560
8-propan-2-ylsulfanyloctanoic acid
CID 18796036

Frequently Asked Questions

What is the IUPAC name of (8-methyl-6,7-dioxononyl) thiocyanate?
The IUPAC name of (8-methyl-6,7-dioxononyl) thiocyanate (CID 130201602) is (8-methyl-6,7-dioxononyl) thiocyanate.
What is the SMILES notation for (8-methyl-6,7-dioxononyl) thiocyanate?
The canonical SMILES for (8-methyl-6,7-dioxononyl) thiocyanate is CC(C)C(=O)C(=O)CCCCCSC#N.
What is the InChIKey of (8-methyl-6,7-dioxononyl) thiocyanate?
The InChIKey is BSYHOKGLJBNBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-9(2)11(14)10(13)6-4-3-5-7-15-8-12/h9H,3-7H2,1-2H3.
What are the key properties of (8-methyl-6,7-dioxononyl) thiocyanate?
(8-methyl-6,7-dioxononyl) thiocyanate has a molecular weight of 227.33 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-6,7-dioxononyl) thiocyanate is sourced from PubChem (CID 130201602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).