2-(cyanomethylsulfanyl)-N-[(2S)-2-hydroxypropyl]acetamide

C7H12N2O2S — CID 83057845

IUPAC2-(cyanomethylsulfanyl)-N-[(2S)-2-hydroxypropyl]acetamide
SMILESC[C@H](O)CNC(=O)CSCC#N
InChIInChI=1S/C7H12N2O2S/c1-6(10)4-9-7(11)5-12-3-2-8/h6,10H,3-5H2,1H3,(H,9,11)/t6-/m0/s1
InChIKeyPHUJVNAARRJKID-LURJTMIESA-N
MW188.25 g/mol
LogP-0.26
Rot. Bonds5

About 2-(cyanomethylsulfanyl)-N-[(2S)-2-hydroxypropyl]acetamide

2-(cyanomethylsulfanyl)-N-[(2S)-2-hydroxypropyl]acetamide (PubChem CID 83057845) has the molecular formula C7H12N2O2S and a molecular weight of 188.25 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-[(2S)-2-hydroxypropyl]acetamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-[(2S)-2-hydroxypropyl]acetamide
PubChem CID83057845
Molecular FormulaC7H12N2O2S
Molecular Weight188.25 g/mol
Exact Mass188.06
IUPAC Name2-(cyanomethylsulfanyl)-N-[(2S)-2-hydroxypropyl]acetamide
SMILESC[C@H](O)CNC(=O)CSCC#N
InChIInChI=1S/C7H12N2O2S/c1-6(10)4-9-7(11)5-12-3-2-8/h6,10H,3-5H2,1H3,(H,9,11)/t6-/m0/s1
InChIKeyPHUJVNAARRJKID-LURJTMIESA-N
XLogP-0.26
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 5-0.26
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-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914364
3-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]pentanoic acid
CID 81065670
methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]acetate
CID 43431550
(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
N-(2-hydroxypropyl)-2-propan-2-ylsulfanylacetamide
CID 43418189
2-(cyanomethylsulfanyl)acetohydrazide
CID 43348499
2-(cyanomethylsulfanyl)-N-(2-methoxyethyl)acetamide
CID 82180848
2-(cyanomethylsulfanyl)-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]acetamide
CID 65119595
2-(cyanomethylsulfanyl)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide
CID 79253051
N-(2-hydroxypropyl)-2-tetradecylsulfanylacetamide
CID 87966580

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N-[(2S)-2-hydroxypropyl]acetamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-[(2S)-2-hydroxypropyl]acetamide (CID 83057845) is 2-(cyanomethylsulfanyl)-N-[(2S)-2-hydroxypropyl]acetamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-[(2S)-2-hydroxypropyl]acetamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-[(2S)-2-hydroxypropyl]acetamide is C[C@H](O)CNC(=O)CSCC#N.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-[(2S)-2-hydroxypropyl]acetamide?
The InChIKey is PHUJVNAARRJKID-LURJTMIESA-N. The full InChI is InChI=1S/C7H12N2O2S/c1-6(10)4-9-7(11)5-12-3-2-8/h6,10H,3-5H2,1H3,(H,9,11)/t6-/m0/s1.
What are the key properties of 2-(cyanomethylsulfanyl)-N-[(2S)-2-hydroxypropyl]acetamide?
2-(cyanomethylsulfanyl)-N-[(2S)-2-hydroxypropyl]acetamide has a molecular weight of 188.25 g/mol, XLogP of -0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N-[(2S)-2-hydroxypropyl]acetamide is sourced from PubChem (CID 83057845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).