(2,3-dimethyl-4-oxohexan-2-yl) thiocyanate

C9H15NOS — CID 134988033

IUPAC(2,3-dimethyl-4-oxohexan-2-yl) thiocyanate
SMILESCCC(=O)C(C)C(C)(C)SC#N
InChIInChI=1S/C9H15NOS/c1-5-8(11)7(2)9(3,4)12-6-10/h7H,5H2,1-4H3
InChIKeyMJKQWQQTMKCMEN-UHFFFAOYSA-N
MW185.29 g/mol
LogP2.59
Rot. Bonds4

About (2,3-dimethyl-4-oxohexan-2-yl) thiocyanate

(2,3-dimethyl-4-oxohexan-2-yl) thiocyanate (PubChem CID 134988033) has the molecular formula C9H15NOS and a molecular weight of 185.29 g/mol. Its IUPAC name is (2,3-dimethyl-4-oxohexan-2-yl) thiocyanate.

Molecular Properties

Compound Name(2,3-dimethyl-4-oxohexan-2-yl) thiocyanate
PubChem CID134988033
Molecular FormulaC9H15NOS
Molecular Weight185.29 g/mol
Exact Mass185.09
IUPAC Name(2,3-dimethyl-4-oxohexan-2-yl) thiocyanate
SMILESCCC(=O)C(C)C(C)(C)SC#N
InChIInChI=1S/C9H15NOS/c1-5-8(11)7(2)9(3,4)12-6-10/h7H,5H2,1-4H3
InChIKeyMJKQWQQTMKCMEN-UHFFFAOYSA-N
XLogP2.59
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3-dimethyl-4-oxohexan-2-yl) thiocyanate?
The IUPAC name of (2,3-dimethyl-4-oxohexan-2-yl) thiocyanate (CID 134988033) is (2,3-dimethyl-4-oxohexan-2-yl) thiocyanate.
What is the SMILES notation for (2,3-dimethyl-4-oxohexan-2-yl) thiocyanate?
The canonical SMILES for (2,3-dimethyl-4-oxohexan-2-yl) thiocyanate is CCC(=O)C(C)C(C)(C)SC#N.
What is the InChIKey of (2,3-dimethyl-4-oxohexan-2-yl) thiocyanate?
The InChIKey is MJKQWQQTMKCMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NOS/c1-5-8(11)7(2)9(3,4)12-6-10/h7H,5H2,1-4H3.
What are the key properties of (2,3-dimethyl-4-oxohexan-2-yl) thiocyanate?
(2,3-dimethyl-4-oxohexan-2-yl) thiocyanate has a molecular weight of 185.29 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-4-oxohexan-2-yl) thiocyanate is sourced from PubChem (CID 134988033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).