(1-chloro-3,3-dimethyl-2-oxobutyl) thiocyanate

C7H10ClNOS — CID 88781475

IUPAC(1-chloro-3,3-dimethyl-2-oxobutyl) thiocyanate
SMILESCC(C)(C)C(=O)C(Cl)SC#N
InChIInChI=1S/C7H10ClNOS/c1-7(2,3)5(10)6(8)11-4-9/h6H,1-3H3
InChIKeyPCEOGDQULXIEPO-UHFFFAOYSA-N
MW191.68 g/mol
LogP2.38
Rot. Bonds2

About (1-chloro-3,3-dimethyl-2-oxobutyl) thiocyanate

(1-chloro-3,3-dimethyl-2-oxobutyl) thiocyanate (PubChem CID 88781475) has the molecular formula C7H10ClNOS and a molecular weight of 191.68 g/mol. Its IUPAC name is (1-chloro-3,3-dimethyl-2-oxobutyl) thiocyanate.

Molecular Properties

Compound Name(1-chloro-3,3-dimethyl-2-oxobutyl) thiocyanate
PubChem CID88781475
Molecular FormulaC7H10ClNOS
Molecular Weight191.68 g/mol
Exact Mass191.02
IUPAC Name(1-chloro-3,3-dimethyl-2-oxobutyl) thiocyanate
SMILESCC(C)(C)C(=O)C(Cl)SC#N
InChIInChI=1S/C7H10ClNOS/c1-7(2,3)5(10)6(8)11-4-9/h6H,1-3H3
InChIKeyPCEOGDQULXIEPO-UHFFFAOYSA-N
XLogP2.38
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.68
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3-dimethylbutylsulfanylmethyl)-4,4-dimethyl-3-oxopentanenitrile
CID 153290969
4-chloro-2,2,5,5-tetramethylhexan-3-one
CID 11183114
(4,4-dimethyl-3-oxopentan-2-yl)-dimethylazanium
CID 163999676
2-cyano-4,4-dimethylpentanoic acid
CID 14883541
(3-methyl-2,4-dioxopentan-3-yl) thiocyanate
CID 10953977
lithium 2,2,6,6-tetramethyl-3,5-dioxoheptan-4-olate
CID 102304336
tert-butylperoxycarbonyloxy (2-methylpropan-2-yl)oxy carbonate
CID 154021556
(2S)-N-(4-chlorophenyl)-2-cyano-4,4-dimethyl-3-oxopentanamide
CID 6929529
CID 134902505
CID 134902505
4-ethyl-2,2-dimethylhexan-3-one
CID 15584308
(4R)-4-hydroxy-2,2,5,5,6,6-hexamethylheptan-3-one
CID 153298834
2,4-bis(2,2-dimethylpropanoyl)-3-phenylpentanedinitrile
CID 15649907

Frequently Asked Questions

What is the IUPAC name of (1-chloro-3,3-dimethyl-2-oxobutyl) thiocyanate?
The IUPAC name of (1-chloro-3,3-dimethyl-2-oxobutyl) thiocyanate (CID 88781475) is (1-chloro-3,3-dimethyl-2-oxobutyl) thiocyanate.
What is the SMILES notation for (1-chloro-3,3-dimethyl-2-oxobutyl) thiocyanate?
The canonical SMILES for (1-chloro-3,3-dimethyl-2-oxobutyl) thiocyanate is CC(C)(C)C(=O)C(Cl)SC#N.
What is the InChIKey of (1-chloro-3,3-dimethyl-2-oxobutyl) thiocyanate?
The InChIKey is PCEOGDQULXIEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClNOS/c1-7(2,3)5(10)6(8)11-4-9/h6H,1-3H3.
What are the key properties of (1-chloro-3,3-dimethyl-2-oxobutyl) thiocyanate?
(1-chloro-3,3-dimethyl-2-oxobutyl) thiocyanate has a molecular weight of 191.68 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-3,3-dimethyl-2-oxobutyl) thiocyanate is sourced from PubChem (CID 88781475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).