3-methyl-2-(2-methylpropylsulfanyl)pentanenitrile

C10H19NS — CID 79445142

IUPAC3-methyl-2-(2-methylpropylsulfanyl)pentanenitrile
SMILESCCC(C)C(C#N)SCC(C)C
InChIInChI=1S/C10H19NS/c1-5-9(4)10(6-11)12-7-8(2)3/h8-10H,5,7H2,1-4H3
InChIKeyQDVPXFOBFIIMRF-UHFFFAOYSA-N
MW185.34 g/mol
LogP3.31
Rot. Bonds5

About 3-methyl-2-(2-methylpropylsulfanyl)pentanenitrile

3-methyl-2-(2-methylpropylsulfanyl)pentanenitrile (PubChem CID 79445142) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is 3-methyl-2-(2-methylpropylsulfanyl)pentanenitrile.

Molecular Properties

Compound Name3-methyl-2-(2-methylpropylsulfanyl)pentanenitrile
PubChem CID79445142
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Name3-methyl-2-(2-methylpropylsulfanyl)pentanenitrile
SMILESCCC(C)C(C#N)SCC(C)C
InChIInChI=1S/C10H19NS/c1-5-9(4)10(6-11)12-7-8(2)3/h8-10H,5,7H2,1-4H3
InChIKeyQDVPXFOBFIIMRF-UHFFFAOYSA-N
XLogP3.31
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-methylpropylsulfanyl)pentanenitrile?
The IUPAC name of 3-methyl-2-(2-methylpropylsulfanyl)pentanenitrile (CID 79445142) is 3-methyl-2-(2-methylpropylsulfanyl)pentanenitrile.
What is the SMILES notation for 3-methyl-2-(2-methylpropylsulfanyl)pentanenitrile?
The canonical SMILES for 3-methyl-2-(2-methylpropylsulfanyl)pentanenitrile is CCC(C)C(C#N)SCC(C)C.
What is the InChIKey of 3-methyl-2-(2-methylpropylsulfanyl)pentanenitrile?
The InChIKey is QDVPXFOBFIIMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NS/c1-5-9(4)10(6-11)12-7-8(2)3/h8-10H,5,7H2,1-4H3.
What are the key properties of 3-methyl-2-(2-methylpropylsulfanyl)pentanenitrile?
3-methyl-2-(2-methylpropylsulfanyl)pentanenitrile has a molecular weight of 185.34 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-methylpropylsulfanyl)pentanenitrile is sourced from PubChem (CID 79445142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).