N-[(1R,2S)-1-tert-butylsulfanyl-2-cyanobutyl]butanamide

C13H24N2OS — CID 10515255

IUPACN-[(1R,2S)-1-tert-butylsulfanyl-2-cyanobutyl]butanamide
SMILESCCCC(=O)N[C@H](SC(C)(C)C)[C@H](C#N)CC
InChIInChI=1S/C13H24N2OS/c1-6-8-11(16)15-12(10(7-2)9-14)17-13(3,4)5/h10,12H,6-8H2,1-5H3,(H,15,16)/t10-,12+/m0/s1
InChIKeyZJENVFNZMMKHGD-CMPLNLGQSA-N
MW256.41 g/mol
LogP3.31
Rot. Bonds6

About N-[(1R,2S)-1-tert-butylsulfanyl-2-cyanobutyl]butanamide

N-[(1R,2S)-1-tert-butylsulfanyl-2-cyanobutyl]butanamide (PubChem CID 10515255) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is N-[(1R,2S)-1-tert-butylsulfanyl-2-cyanobutyl]butanamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-tert-butylsulfanyl-2-cyanobutyl]butanamide
PubChem CID10515255
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC NameN-[(1R,2S)-1-tert-butylsulfanyl-2-cyanobutyl]butanamide
SMILESCCCC(=O)N[C@H](SC(C)(C)C)[C@H](C#N)CC
InChIInChI=1S/C13H24N2OS/c1-6-8-11(16)15-12(10(7-2)9-14)17-13(3,4)5/h10,12H,6-8H2,1-5H3,(H,15,16)/t10-,12+/m0/s1
InChIKeyZJENVFNZMMKHGD-CMPLNLGQSA-N
XLogP3.31
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(1-cyanoethyl)butanamide
CID 61120062
N-[3-[[(1S)-1-cyanopropyl]amino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 95637464
N-(1-sulfanylpropyl)butanamide
CID 154492775
ethane;N-propan-2-ylbutanamide
CID 169175258
N-(1-cyanopropyl)heptanamide
CID 115605228
diethyl 2-(butanoylamino)propanedioate
CID 13130446
N-(1-cyano-2-methylpropyl)heptanamide
CID 115621038
2-ethyl-3-hydroxy-4,4-dimethylpentanenitrile
CID 79132496
N-(1-cyanobutyl)-2,2-dimethylpropanamide
CID 61119497
N-[(3-bromophenyl)-cyanomethyl]butanamide
CID 82124253
N-(1-chloro-2,2,2-trifluoroethyl)butanamide
CID 122468683
N-(4,4,4-trifluorobutan-2-yl)butanamide
CID 104854905

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-tert-butylsulfanyl-2-cyanobutyl]butanamide?
The IUPAC name of N-[(1R,2S)-1-tert-butylsulfanyl-2-cyanobutyl]butanamide (CID 10515255) is N-[(1R,2S)-1-tert-butylsulfanyl-2-cyanobutyl]butanamide.
What is the SMILES notation for N-[(1R,2S)-1-tert-butylsulfanyl-2-cyanobutyl]butanamide?
The canonical SMILES for N-[(1R,2S)-1-tert-butylsulfanyl-2-cyanobutyl]butanamide is CCCC(=O)N[C@H](SC(C)(C)C)[C@H](C#N)CC.
What is the InChIKey of N-[(1R,2S)-1-tert-butylsulfanyl-2-cyanobutyl]butanamide?
The InChIKey is ZJENVFNZMMKHGD-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-6-8-11(16)15-12(10(7-2)9-14)17-13(3,4)5/h10,12H,6-8H2,1-5H3,(H,15,16)/t10-,12+/m0/s1.
What are the key properties of N-[(1R,2S)-1-tert-butylsulfanyl-2-cyanobutyl]butanamide?
N-[(1R,2S)-1-tert-butylsulfanyl-2-cyanobutyl]butanamide has a molecular weight of 256.41 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-tert-butylsulfanyl-2-cyanobutyl]butanamide is sourced from PubChem (CID 10515255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).