2-methylsulfanylpentanenitrile

C6H11NS — CID 172764207

IUPAC2-methylsulfanylpentanenitrile
SMILESCCCC(C#N)SC
InChIInChI=1S/C6H11NS/c1-3-4-6(5-7)8-2/h6H,3-4H2,1-2H3
InChIKeyMCBGNBVRBORGLC-UHFFFAOYSA-N
MW129.23 g/mol
LogP2.04
Rot. Bonds3

About 2-methylsulfanylpentanenitrile

2-methylsulfanylpentanenitrile (PubChem CID 172764207) has the molecular formula C6H11NS and a molecular weight of 129.23 g/mol. Its IUPAC name is 2-methylsulfanylpentanenitrile.

Molecular Properties

Compound Name2-methylsulfanylpentanenitrile
PubChem CID172764207
Molecular FormulaC6H11NS
Molecular Weight129.23 g/mol
Exact Mass129.06
IUPAC Name2-methylsulfanylpentanenitrile
SMILESCCCC(C#N)SC
InChIInChI=1S/C6H11NS/c1-3-4-6(5-7)8-2/h6H,3-4H2,1-2H3
InChIKeyMCBGNBVRBORGLC-UHFFFAOYSA-N
XLogP2.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.23
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-hydroxypentanenitrile
CID 12548639
(2S,4S,6S)-2,4,6,8-tetramethylundecanenitrile
CID 135772574
(2S,3R)-3-methyl-2-propylhexanenitrile
CID 89095709
2-propylhexadecanenitrile
CID 54538320
(3S)-3-hydroxy-2-propylhexanenitrile
CID 176920962
2-ethyl-3-hydroxyhexanenitrile
CID 79132579
2-propylpent-3-enenitrile
CID 123870826
2-(4-hydroxybutan-2-ylsulfanyl)butanenitrile
CID 66136987
2-octyldodecanenitrile
CID 87721815
2-octadecylicosanenitrile
CID 89491101
1-cyanopropyl N,N'-dimethylcarbamimidothioate
CID 130839885
3-oxo-4-propylheptanenitrile
CID 82984495

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylpentanenitrile?
The IUPAC name of 2-methylsulfanylpentanenitrile (CID 172764207) is 2-methylsulfanylpentanenitrile.
What is the SMILES notation for 2-methylsulfanylpentanenitrile?
The canonical SMILES for 2-methylsulfanylpentanenitrile is CCCC(C#N)SC.
What is the InChIKey of 2-methylsulfanylpentanenitrile?
The InChIKey is MCBGNBVRBORGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NS/c1-3-4-6(5-7)8-2/h6H,3-4H2,1-2H3.
What are the key properties of 2-methylsulfanylpentanenitrile?
2-methylsulfanylpentanenitrile has a molecular weight of 129.23 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylpentanenitrile is sourced from PubChem (CID 172764207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).