2-methyl-4-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)butanenitrile

C13H24N2OS — CID 106495503

IUPAC2-methyl-4-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C)(C#N)CCSCC1CCCO1
InChIInChI=1S/C13H24N2OS/c1-11(2)15-13(3,10-14)6-8-17-9-12-5-4-7-16-12/h11-12,15H,4-9H2,1-3H3
InChIKeyGALWRTVMBNEHKB-UHFFFAOYSA-N
MW256.41 g/mol
LogP2.57
Rot. Bonds7

About 2-methyl-4-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)butanenitrile

2-methyl-4-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)butanenitrile (PubChem CID 106495503) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is 2-methyl-4-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name2-methyl-4-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)butanenitrile
PubChem CID106495503
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC Name2-methyl-4-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C)(C#N)CCSCC1CCCO1
InChIInChI=1S/C13H24N2OS/c1-11(2)15-13(3,10-14)6-8-17-9-12-5-4-7-16-12/h11-12,15H,4-9H2,1-3H3
InChIKeyGALWRTVMBNEHKB-UHFFFAOYSA-N
XLogP2.57
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol
CID 106497589
2-methyl-4-[methyl(oxolan-2-ylmethyl)amino]-2-(propan-2-ylamino)pentanenitrile
CID 64728090
2-ethyl-5-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
CID 106807669
3-(oxolan-2-ylmethylsulfanyl)-N-propan-2-ylpropan-1-amine
CID 106495335
2-amino-2-methyl-4-(oxolan-2-ylmethylsulfanyl)pentanenitrile
CID 106495473
2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoic acid
CID 106495705
(2S)-2-[[(2R)-oxolan-2-yl]methylsulfanylmethyl]oxolane
CID 129402242
5-cyclopentylsulfanyl-2-methyl-2-(propan-2-ylamino)pentanenitrile
CID 63115357
2-(ethylamino)-2-methyl-5-(oxolan-2-ylmethylsulfanyl)pentan-1-ol
CID 106497569
2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)butanenitrile
CID 66372340
N-[2-(oxolan-2-ylmethylsulfanyl)ethyl]pentan-2-amine
CID 106495839
2-amino-3-(oxolan-2-ylmethylsulfanyl)propanenitrile
CID 106495466

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 2-methyl-4-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)butanenitrile (CID 106495503) is 2-methyl-4-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 2-methyl-4-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 2-methyl-4-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)butanenitrile is CC(C)NC(C)(C#N)CCSCC1CCCO1.
What is the InChIKey of 2-methyl-4-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)butanenitrile?
The InChIKey is GALWRTVMBNEHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-11(2)15-13(3,10-14)6-8-17-9-12-5-4-7-16-12/h11-12,15H,4-9H2,1-3H3.
What are the key properties of 2-methyl-4-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)butanenitrile?
2-methyl-4-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)butanenitrile has a molecular weight of 256.41 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 106495503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).