2-methyl-3-pentylsulfanylpropanenitrile

C9H17NS — CID 107749470

IUPAC2-methyl-3-pentylsulfanylpropanenitrile
SMILESCCCCCSCC(C)C#N
InChIInChI=1S/C9H17NS/c1-3-4-5-6-11-8-9(2)7-10/h9H,3-6,8H2,1-2H3
InChIKeyZTUPEWNXUYUTED-UHFFFAOYSA-N
MW171.31 g/mol
LogP3.07
Rot. Bonds6

About 2-methyl-3-pentylsulfanylpropanenitrile

2-methyl-3-pentylsulfanylpropanenitrile (PubChem CID 107749470) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 2-methyl-3-pentylsulfanylpropanenitrile.

Molecular Properties

Compound Name2-methyl-3-pentylsulfanylpropanenitrile
PubChem CID107749470
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name2-methyl-3-pentylsulfanylpropanenitrile
SMILESCCCCCSCC(C)C#N
InChIInChI=1S/C9H17NS/c1-3-4-5-6-11-8-9(2)7-10/h9H,3-6,8H2,1-2H3
InChIKeyZTUPEWNXUYUTED-UHFFFAOYSA-N
XLogP3.07
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 53.07
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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Related Compounds

1-(2-hexylsulfanylpropylsulfanyl)hexane
CID 4232997
1-[(2S)-2-[(2R)-1-hexylsulfanylpropan-2-yl]oxypropyl]sulfanylhexane
CID 27255783
2-octylsulfanylacetonitrile
CID 45490133
2-methyl-3-octylsulfanylpropan-1-amine
CID 66225609
3-dodecylsulfanyl-2-methylpropan-1-ol
CID 66103592
1-tetracosylsulfanyltetracosane
CID 14647813
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-hexylsulfanyloctadecane
CID 21424485
1-hexylsulfanyloctane
CID 15742910

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-pentylsulfanylpropanenitrile?
The IUPAC name of 2-methyl-3-pentylsulfanylpropanenitrile (CID 107749470) is 2-methyl-3-pentylsulfanylpropanenitrile.
What is the SMILES notation for 2-methyl-3-pentylsulfanylpropanenitrile?
The canonical SMILES for 2-methyl-3-pentylsulfanylpropanenitrile is CCCCCSCC(C)C#N.
What is the InChIKey of 2-methyl-3-pentylsulfanylpropanenitrile?
The InChIKey is ZTUPEWNXUYUTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-3-4-5-6-11-8-9(2)7-10/h9H,3-6,8H2,1-2H3.
What are the key properties of 2-methyl-3-pentylsulfanylpropanenitrile?
2-methyl-3-pentylsulfanylpropanenitrile has a molecular weight of 171.31 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-pentylsulfanylpropanenitrile is sourced from PubChem (CID 107749470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).