1-(2-cyanoethylsulfanyl)propan-2-ylcarbamic acid

C7H12N2O2S — CID 130237273

IUPAC1-(2-cyanoethylsulfanyl)propan-2-ylcarbamic acid
SMILESCC(CSCCC#N)NC(=O)O
InChIInChI=1S/C7H12N2O2S/c1-6(9-7(10)11)5-12-4-2-3-8/h6,9H,2,4-5H2,1H3,(H,10,11)
InChIKeyYKVDFRMLFGJZMZ-UHFFFAOYSA-N
MW188.25 g/mol
LogP1.29
Rot. Bonds5

About 1-(2-cyanoethylsulfanyl)propan-2-ylcarbamic acid

1-(2-cyanoethylsulfanyl)propan-2-ylcarbamic acid (PubChem CID 130237273) has the molecular formula C7H12N2O2S and a molecular weight of 188.25 g/mol. Its IUPAC name is 1-(2-cyanoethylsulfanyl)propan-2-ylcarbamic acid.

Molecular Properties

Compound Name1-(2-cyanoethylsulfanyl)propan-2-ylcarbamic acid
PubChem CID130237273
Molecular FormulaC7H12N2O2S
Molecular Weight188.25 g/mol
Exact Mass188.06
IUPAC Name1-(2-cyanoethylsulfanyl)propan-2-ylcarbamic acid
SMILESCC(CSCCC#N)NC(=O)O
InChIInChI=1S/C7H12N2O2S/c1-6(9-7(10)11)5-12-4-2-3-8/h6,9H,2,4-5H2,1H3,(H,10,11)
InChIKeyYKVDFRMLFGJZMZ-UHFFFAOYSA-N
XLogP1.29
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-2-(2-cyanoethylsulfanyl)acetamide
CID 82531471
3-(4-cyanobutylsulfanyl)-2-methylpropanoic acid
CID 64916087
3-(2-cyanoethylsulfanyl)propanoic acid
CID 20525116
2-cyano-N-(1-methylsulfanylpropan-2-yl)acetamide
CID 104696948
[(2S)-1-hydroxypropan-2-yl]carbamic acid
CID 87508114
7-(carboxyamino)octan-2-ylcarbamic acid
CID 146545695
2-methylpropyl 2-(2-cyanoethylsulfanyl)acetate
CID 82531441
2-benzyl-3-(2-cyanoethylsulfanyl)propanoic acid
CID 22080601
[(2S)-1-sulfanylpropan-2-yl]carbamic acid
CID 135369697
pent-4-en-2-ylcarbamic acid
CID 146626901
ethyl N-(5-cyanopentan-2-yl)carbamate
CID 45120210
[(2R)-4-iodobutan-2-yl]carbamic acid
CID 141075426

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethylsulfanyl)propan-2-ylcarbamic acid?
The IUPAC name of 1-(2-cyanoethylsulfanyl)propan-2-ylcarbamic acid (CID 130237273) is 1-(2-cyanoethylsulfanyl)propan-2-ylcarbamic acid.
What is the SMILES notation for 1-(2-cyanoethylsulfanyl)propan-2-ylcarbamic acid?
The canonical SMILES for 1-(2-cyanoethylsulfanyl)propan-2-ylcarbamic acid is CC(CSCCC#N)NC(=O)O.
What is the InChIKey of 1-(2-cyanoethylsulfanyl)propan-2-ylcarbamic acid?
The InChIKey is YKVDFRMLFGJZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2S/c1-6(9-7(10)11)5-12-4-2-3-8/h6,9H,2,4-5H2,1H3,(H,10,11).
What are the key properties of 1-(2-cyanoethylsulfanyl)propan-2-ylcarbamic acid?
1-(2-cyanoethylsulfanyl)propan-2-ylcarbamic acid has a molecular weight of 188.25 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethylsulfanyl)propan-2-ylcarbamic acid is sourced from PubChem (CID 130237273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).