2,2-dimethyl-5-(2-methylbutylsulfanyl)pentanenitrile

C12H23NS — CID 103749732

IUPAC2,2-dimethyl-5-(2-methylbutylsulfanyl)pentanenitrile
SMILESCCC(C)CSCCCC(C)(C)C#N
InChIInChI=1S/C12H23NS/c1-5-11(2)9-14-8-6-7-12(3,4)10-13/h11H,5-9H2,1-4H3
InChIKeyIQWTZIVTCCPOOO-UHFFFAOYSA-N
MW213.39 g/mol
LogP4.10
Rot. Bonds7

About 2,2-dimethyl-5-(2-methylbutylsulfanyl)pentanenitrile

2,2-dimethyl-5-(2-methylbutylsulfanyl)pentanenitrile (PubChem CID 103749732) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is 2,2-dimethyl-5-(2-methylbutylsulfanyl)pentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-(2-methylbutylsulfanyl)pentanenitrile
PubChem CID103749732
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC Name2,2-dimethyl-5-(2-methylbutylsulfanyl)pentanenitrile
SMILESCCC(C)CSCCCC(C)(C)C#N
InChIInChI=1S/C12H23NS/c1-5-11(2)9-14-8-6-7-12(3,4)10-13/h11H,5-9H2,1-4H3
InChIKeyIQWTZIVTCCPOOO-UHFFFAOYSA-N
XLogP4.10
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(2-methylbutylsulfanyl)pentanenitrile?
The IUPAC name of 2,2-dimethyl-5-(2-methylbutylsulfanyl)pentanenitrile (CID 103749732) is 2,2-dimethyl-5-(2-methylbutylsulfanyl)pentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-(2-methylbutylsulfanyl)pentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-(2-methylbutylsulfanyl)pentanenitrile is CCC(C)CSCCCC(C)(C)C#N.
What is the InChIKey of 2,2-dimethyl-5-(2-methylbutylsulfanyl)pentanenitrile?
The InChIKey is IQWTZIVTCCPOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS/c1-5-11(2)9-14-8-6-7-12(3,4)10-13/h11H,5-9H2,1-4H3.
What are the key properties of 2,2-dimethyl-5-(2-methylbutylsulfanyl)pentanenitrile?
2,2-dimethyl-5-(2-methylbutylsulfanyl)pentanenitrile has a molecular weight of 213.39 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(2-methylbutylsulfanyl)pentanenitrile is sourced from PubChem (CID 103749732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).