2-(cyclopropylamino)-4-(2-methylsulfonylethylsulfanyl)butanenitrile

C10H18N2O2S2 — CID 63659602

IUPAC2-(cyclopropylamino)-4-(2-methylsulfonylethylsulfanyl)butanenitrile
SMILESCS(=O)(=O)CCSCCC(C#N)NC1CC1
InChIInChI=1S/C10H18N2O2S2/c1-16(13,14)7-6-15-5-4-10(8-11)12-9-2-3-9/h9-10,12H,2-7H2,1H3
InChIKeyKSTRUBHSRIOEJI-UHFFFAOYSA-N
MW262.40 g/mol
LogP0.80
Rot. Bonds8

About 2-(cyclopropylamino)-4-(2-methylsulfonylethylsulfanyl)butanenitrile

2-(cyclopropylamino)-4-(2-methylsulfonylethylsulfanyl)butanenitrile (PubChem CID 63659602) has the molecular formula C10H18N2O2S2 and a molecular weight of 262.40 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-(2-methylsulfonylethylsulfanyl)butanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-4-(2-methylsulfonylethylsulfanyl)butanenitrile
PubChem CID63659602
Molecular FormulaC10H18N2O2S2
Molecular Weight262.40 g/mol
Exact Mass262.08
IUPAC Name2-(cyclopropylamino)-4-(2-methylsulfonylethylsulfanyl)butanenitrile
SMILESCS(=O)(=O)CCSCCC(C#N)NC1CC1
InChIInChI=1S/C10H18N2O2S2/c1-16(13,14)7-6-15-5-4-10(8-11)12-9-2-3-9/h9-10,12H,2-7H2,1H3
InChIKeyKSTRUBHSRIOEJI-UHFFFAOYSA-N
XLogP0.80
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(cyclopropylamino)-4-(2-methylsulfonylethylsulfanyl)butanenitrile?
The IUPAC name of 2-(cyclopropylamino)-4-(2-methylsulfonylethylsulfanyl)butanenitrile (CID 63659602) is 2-(cyclopropylamino)-4-(2-methylsulfonylethylsulfanyl)butanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-4-(2-methylsulfonylethylsulfanyl)butanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-4-(2-methylsulfonylethylsulfanyl)butanenitrile is CS(=O)(=O)CCSCCC(C#N)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-4-(2-methylsulfonylethylsulfanyl)butanenitrile?
The InChIKey is KSTRUBHSRIOEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2S2/c1-16(13,14)7-6-15-5-4-10(8-11)12-9-2-3-9/h9-10,12H,2-7H2,1H3.
What are the key properties of 2-(cyclopropylamino)-4-(2-methylsulfonylethylsulfanyl)butanenitrile?
2-(cyclopropylamino)-4-(2-methylsulfonylethylsulfanyl)butanenitrile has a molecular weight of 262.40 g/mol, XLogP of 0.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-4-(2-methylsulfonylethylsulfanyl)butanenitrile is sourced from PubChem (CID 63659602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).