2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxybutan-2-yl]acetamide

C8H14N2O2S — CID 103919822

IUPAC2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxybutan-2-yl]acetamide
SMILESCC[C@H](CO)NC(=O)CSCC#N
InChIInChI=1S/C8H14N2O2S/c1-2-7(5-11)10-8(12)6-13-4-3-9/h7,11H,2,4-6H2,1H3,(H,10,12)/t7-/m1/s1
InChIKeyUSJKDEOUSOFHQA-SSDOTTSWSA-N
MW202.28 g/mol
LogP0.13
Rot. Bonds6

About 2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxybutan-2-yl]acetamide

2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxybutan-2-yl]acetamide (PubChem CID 103919822) has the molecular formula C8H14N2O2S and a molecular weight of 202.28 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxybutan-2-yl]acetamide
PubChem CID103919822
Molecular FormulaC8H14N2O2S
Molecular Weight202.28 g/mol
Exact Mass202.08
IUPAC Name2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxybutan-2-yl]acetamide
SMILESCC[C@H](CO)NC(=O)CSCC#N
InChIInChI=1S/C8H14N2O2S/c1-2-7(5-11)10-8(12)6-13-4-3-9/h7,11H,2,4-6H2,1H3,(H,10,12)/t7-/m1/s1
InChIKeyUSJKDEOUSOFHQA-SSDOTTSWSA-N
XLogP0.13
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 50.13
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

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CID 194471
2-fluoro-N-[(2R)-1-hydroxy-3-methylsulfanylbutan-2-yl]acetamide
CID 126707951
N-Acetylmethioninol
CID 129647056
N-(1-hydroxybutan-2-yl)-2-sulfanylacetamide
CID 53758930
CID 60022168
CID 60022168
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylsulfanylacetamide
CID 79252352
3-ethylsulfanyl-N-(1-hydroxypropan-2-yl)propanamide
CID 91439185
2-[1-(3-hydroxypropylamino)ethylsulfanyl]-N-[3-(propan-2-ylamino)propyl]acetamide
CID 132012400
N-(4-hydroxy-2,2-dimethylthietan-3-yl)acetamide
CID 134233457
S-[2-[(1-ethylsulfanyl-1-hydroxypropan-2-yl)amino]-2-oxoethyl] ethanethioate
CID 146586112
N-(1,1-dihydroxy-4-methylsulfanylbutan-2-yl)acetamide
CID 156032727
N-(2-hydroxyethyl)-3-[2-[propanoyl(propan-2-yl)amino]ethylsulfanyl]propanamide
CID 167216145

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxybutan-2-yl]acetamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxybutan-2-yl]acetamide (CID 103919822) is 2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxybutan-2-yl]acetamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxybutan-2-yl]acetamide is CC[C@H](CO)NC(=O)CSCC#N.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxybutan-2-yl]acetamide?
The InChIKey is USJKDEOUSOFHQA-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H14N2O2S/c1-2-7(5-11)10-8(12)6-13-4-3-9/h7,11H,2,4-6H2,1H3,(H,10,12)/t7-/m1/s1.
What are the key properties of 2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxybutan-2-yl]acetamide?
2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxybutan-2-yl]acetamide has a molecular weight of 202.28 g/mol, XLogP of 0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 103919822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).