1-(sulfanylcarbonylamino)cyclopropane-1-carboxylic acid

C5H7NO3S — CID 142872686

IUPAC1-(sulfanylcarbonylamino)cyclopropane-1-carboxylic acid
SMILESO=C(S)NC1(C(=O)O)CC1
InChIInChI=1S/C5H7NO3S/c7-3(8)5(1-2-5)6-4(9)10/h1-2H2,(H,7,8)(H2,6,9,10)
InChIKeyCHOPOOPSGAYIHK-UHFFFAOYSA-N
MW161.18 g/mol
LogP0.24
Rot. Bonds2

About 1-(sulfanylcarbonylamino)cyclopropane-1-carboxylic acid

1-(sulfanylcarbonylamino)cyclopropane-1-carboxylic acid (PubChem CID 142872686) has the molecular formula C5H7NO3S and a molecular weight of 161.18 g/mol. Its IUPAC name is 1-(sulfanylcarbonylamino)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(sulfanylcarbonylamino)cyclopropane-1-carboxylic acid
PubChem CID142872686
Molecular FormulaC5H7NO3S
Molecular Weight161.18 g/mol
Exact Mass161.01
IUPAC Name1-(sulfanylcarbonylamino)cyclopropane-1-carboxylic acid
SMILESO=C(S)NC1(C(=O)O)CC1
InChIInChI=1S/C5H7NO3S/c7-3(8)5(1-2-5)6-4(9)10/h1-2H2,(H,7,8)(H2,6,9,10)
InChIKeyCHOPOOPSGAYIHK-UHFFFAOYSA-N
XLogP0.24
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.18
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(tert-butylcarbamoylamino)cyclopropane-1-carboxylic acid
CID 65452446
8-acetamidospiro[4.5]decane-8-carboxylic acid
CID 114818426
1-(3,4-dimethylpentanoylamino)cyclopropane-1-carboxylic acid
CID 115910126
1-(methylcarbamoylamino)cyclobutane-1-carboxylic acid
CID 81162026
1-(ethylsulfonylamino)cyclopropane-1-carboxylic acid
CID 61355189
1-[(3,5-dimethylbenzoyl)amino]cyclopropane-1-carboxylic acid
CID 65451768
1-(2,2,2-trifluoroethylcarbamoylamino)cyclopropane-1-carboxylic acid
CID 65463687
1-(oxane-4-carbonylamino)cyclopropane-1-carboxylic acid
CID 65452828
1-[(3,5-difluorobenzoyl)amino]cyclopropane-1-carboxylic acid
CID 65450763
1-(morpholine-4-carbonylamino)cyclopropane-1-carboxylic acid
CID 65451097
1-[2-(2-methoxyethoxy)propanoylamino]cyclopropane-1-carboxylic acid
CID 115910100
1-(prop-2-ynoylamino)cyclopentane-1-carboxylic acid
CID 43162957

Frequently Asked Questions

What is the IUPAC name of 1-(sulfanylcarbonylamino)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(sulfanylcarbonylamino)cyclopropane-1-carboxylic acid (CID 142872686) is 1-(sulfanylcarbonylamino)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(sulfanylcarbonylamino)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(sulfanylcarbonylamino)cyclopropane-1-carboxylic acid is O=C(S)NC1(C(=O)O)CC1.
What is the InChIKey of 1-(sulfanylcarbonylamino)cyclopropane-1-carboxylic acid?
The InChIKey is CHOPOOPSGAYIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3S/c7-3(8)5(1-2-5)6-4(9)10/h1-2H2,(H,7,8)(H2,6,9,10).
What are the key properties of 1-(sulfanylcarbonylamino)cyclopropane-1-carboxylic acid?
1-(sulfanylcarbonylamino)cyclopropane-1-carboxylic acid has a molecular weight of 161.18 g/mol, XLogP of 0.24, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(sulfanylcarbonylamino)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 142872686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).