cyclopropanecarbonyl isothiocyanate

C5H5NOS — CID 16792372

IUPACcyclopropanecarbonyl isothiocyanate
SMILESO=C(N=C=S)C1CC1
InChIInChI=1S/C5H5NOS/c7-5(6-3-8)4-1-2-4/h4H,1-2H2
InChIKeyBGNLTOFAQVNXMQ-UHFFFAOYSA-N
MW127.17 g/mol
LogP1.03
Rot. Bonds1

About cyclopropanecarbonyl isothiocyanate

cyclopropanecarbonyl isothiocyanate (PubChem CID 16792372) has the molecular formula C5H5NOS and a molecular weight of 127.17 g/mol. Its IUPAC name is cyclopropanecarbonyl isothiocyanate.

Molecular Properties

Compound Namecyclopropanecarbonyl isothiocyanate
PubChem CID16792372
Molecular FormulaC5H5NOS
Molecular Weight127.17 g/mol
Exact Mass127.01
IUPAC Namecyclopropanecarbonyl isothiocyanate
SMILESO=C(N=C=S)C1CC1
InChIInChI=1S/C5H5NOS/c7-5(6-3-8)4-1-2-4/h4H,1-2H2
InChIKeyBGNLTOFAQVNXMQ-UHFFFAOYSA-N
XLogP1.03
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.17
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopropanecarbonyl isothiocyanate?
The IUPAC name of cyclopropanecarbonyl isothiocyanate (CID 16792372) is cyclopropanecarbonyl isothiocyanate.
What is the SMILES notation for cyclopropanecarbonyl isothiocyanate?
The canonical SMILES for cyclopropanecarbonyl isothiocyanate is O=C(N=C=S)C1CC1.
What is the InChIKey of cyclopropanecarbonyl isothiocyanate?
The InChIKey is BGNLTOFAQVNXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NOS/c7-5(6-3-8)4-1-2-4/h4H,1-2H2.
What are the key properties of cyclopropanecarbonyl isothiocyanate?
cyclopropanecarbonyl isothiocyanate has a molecular weight of 127.17 g/mol, XLogP of 1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropanecarbonyl isothiocyanate is sourced from PubChem (CID 16792372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).