2-(3,3-dimethylbutylsulfanylmethyl)-4,4-dimethyl-3-oxopentanenitrile

C14H25NOS — CID 153290969

IUPAC2-(3,3-dimethylbutylsulfanylmethyl)-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C)CCSCC(C#N)C(=O)C(C)(C)C
InChIInChI=1S/C14H25NOS/c1-13(2,3)7-8-17-10-11(9-15)12(16)14(4,5)6/h11H,7-8,10H2,1-6H3
InChIKeyVFJITPFYDMGZPG-UHFFFAOYSA-N
MW255.43 g/mol
LogP3.91
Rot. Bonds5

About 2-(3,3-dimethylbutylsulfanylmethyl)-4,4-dimethyl-3-oxopentanenitrile

2-(3,3-dimethylbutylsulfanylmethyl)-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 153290969) has the molecular formula C14H25NOS and a molecular weight of 255.43 g/mol. Its IUPAC name is 2-(3,3-dimethylbutylsulfanylmethyl)-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name2-(3,3-dimethylbutylsulfanylmethyl)-4,4-dimethyl-3-oxopentanenitrile
PubChem CID153290969
Molecular FormulaC14H25NOS
Molecular Weight255.43 g/mol
Exact Mass255.17
IUPAC Name2-(3,3-dimethylbutylsulfanylmethyl)-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C)CCSCC(C#N)C(=O)C(C)(C)C
InChIInChI=1S/C14H25NOS/c1-13(2,3)7-8-17-10-11(9-15)12(16)14(4,5)6/h11H,7-8,10H2,1-6H3
InChIKeyVFJITPFYDMGZPG-UHFFFAOYSA-N
XLogP3.91
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-(3,3-dimethylbutylsulfanyl)propanoic acid
CID 61147258
(1-chloro-3,3-dimethyl-2-oxobutyl) thiocyanate
CID 88781475
2-acetyl-4,4-dimethylpentanenitrile
CID 167594971
2-cyano-4,4-dimethylpentanoic acid
CID 14883541
3-(3,3-dimethylbutylsulfanyl)-2-methylpropan-1-amine
CID 66225396
2-amino-4-(3,3-dimethylbutylsulfanyl)butanamide
CID 170770650
N-cyano-4-[2-[4-(cyanoamino)-3,3-dimethyl-4-oxobutyl]sulfanylethylsulfanyl]-2,2-dimethylbutanamide
CID 20633624
2,2-dimethyl-4-(2-methylpropylsulfanyl)butanenitrile
CID 65257083
(4R)-4-hydroxy-2,2,5,5,8,8-hexamethylnonan-3-one
CID 153306790
(4S)-4-amino-2,2,7,7-tetramethyloctan-3-one
CID 167383271
ethyl 2-cyano-4,4-dimethylpentanoate
CID 154241927
3-(3-cyano-3-methylbutyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 65253659

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutylsulfanylmethyl)-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of 2-(3,3-dimethylbutylsulfanylmethyl)-4,4-dimethyl-3-oxopentanenitrile (CID 153290969) is 2-(3,3-dimethylbutylsulfanylmethyl)-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for 2-(3,3-dimethylbutylsulfanylmethyl)-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for 2-(3,3-dimethylbutylsulfanylmethyl)-4,4-dimethyl-3-oxopentanenitrile is CC(C)(C)CCSCC(C#N)C(=O)C(C)(C)C.
What is the InChIKey of 2-(3,3-dimethylbutylsulfanylmethyl)-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is VFJITPFYDMGZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NOS/c1-13(2,3)7-8-17-10-11(9-15)12(16)14(4,5)6/h11H,7-8,10H2,1-6H3.
What are the key properties of 2-(3,3-dimethylbutylsulfanylmethyl)-4,4-dimethyl-3-oxopentanenitrile?
2-(3,3-dimethylbutylsulfanylmethyl)-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 255.43 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutylsulfanylmethyl)-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 153290969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).