2-(cyanomethylsulfanyl)-N-(1-hydroxy-4-methylpentan-3-yl)acetamide

C10H18N2O2S — CID 103782079

IUPAC2-(cyanomethylsulfanyl)-N-(1-hydroxy-4-methylpentan-3-yl)acetamide
SMILESCC(C)C(CCO)NC(=O)CSCC#N
InChIInChI=1S/C10H18N2O2S/c1-8(2)9(3-5-13)12-10(14)7-15-6-4-11/h8-9,13H,3,5-7H2,1-2H3,(H,12,14)
InChIKeyHAZNKPATGDUTNN-UHFFFAOYSA-N
MW230.33 g/mol
LogP0.77
Rot. Bonds7

About 2-(cyanomethylsulfanyl)-N-(1-hydroxy-4-methylpentan-3-yl)acetamide

2-(cyanomethylsulfanyl)-N-(1-hydroxy-4-methylpentan-3-yl)acetamide (PubChem CID 103782079) has the molecular formula C10H18N2O2S and a molecular weight of 230.33 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-(1-hydroxy-4-methylpentan-3-yl)acetamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-(1-hydroxy-4-methylpentan-3-yl)acetamide
PubChem CID103782079
Molecular FormulaC10H18N2O2S
Molecular Weight230.33 g/mol
Exact Mass230.11
IUPAC Name2-(cyanomethylsulfanyl)-N-(1-hydroxy-4-methylpentan-3-yl)acetamide
SMILESCC(C)C(CCO)NC(=O)CSCC#N
InChIInChI=1S/C10H18N2O2S/c1-8(2)9(3-5-13)12-10(14)7-15-6-4-11/h8-9,13H,3,5-7H2,1-2H3,(H,12,14)
InChIKeyHAZNKPATGDUTNN-UHFFFAOYSA-N
XLogP0.77
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(cyanomethylsulfanyl)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide
CID 79253051
2-(cyanomethylsulfanyl)-N-(1-hydroxypentan-3-yl)acetamide
CID 115767153
(2R)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid
CID 78972935
(2S)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid
CID 61131350
2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid
CID 43355391
2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxybutan-2-yl]acetamide
CID 103919822
6-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-methylheptanoic acid
CID 65284856
2-(cyanomethylsulfanyl)-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914364
3-(2-amino-2-oxoethyl)sulfanyl-N-(1-hydroxy-4-methylpentan-3-yl)propanamide
CID 103782450
2-chloro-N-(1-hydroxy-4-methylpentan-3-yl)acetamide
CID 103881700
N-(1-hydroxy-4-methylpentan-3-yl)-2-sulfanylacetamide
CID 106357968
N-(1-hydroxy-4-methylpentan-3-yl)-2-(methylamino)acetamide
CID 103810718

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N-(1-hydroxy-4-methylpentan-3-yl)acetamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-(1-hydroxy-4-methylpentan-3-yl)acetamide (CID 103782079) is 2-(cyanomethylsulfanyl)-N-(1-hydroxy-4-methylpentan-3-yl)acetamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-(1-hydroxy-4-methylpentan-3-yl)acetamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-(1-hydroxy-4-methylpentan-3-yl)acetamide is CC(C)C(CCO)NC(=O)CSCC#N.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-(1-hydroxy-4-methylpentan-3-yl)acetamide?
The InChIKey is HAZNKPATGDUTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2S/c1-8(2)9(3-5-13)12-10(14)7-15-6-4-11/h8-9,13H,3,5-7H2,1-2H3,(H,12,14).
What are the key properties of 2-(cyanomethylsulfanyl)-N-(1-hydroxy-4-methylpentan-3-yl)acetamide?
2-(cyanomethylsulfanyl)-N-(1-hydroxy-4-methylpentan-3-yl)acetamide has a molecular weight of 230.33 g/mol, XLogP of 0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N-(1-hydroxy-4-methylpentan-3-yl)acetamide is sourced from PubChem (CID 103782079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).