iron;prop-2-enyl N,N-bis(sulfanyl)carbamate

C4H7FeNO2S2 — CID 87288667

IUPACiron;prop-2-enyl N,N-bis(sulfanyl)carbamate
SMILESC=CCOC(=O)N(S)S.[Fe]
InChIInChI=1S/C4H7NO2S2.Fe/c1-2-3-7-4(6)5(8)9;/h2,8-9H,1,3H2;
InChIKeyWRMCOPSAESWYPP-UHFFFAOYSA-N
MW221.08 g/mol
LogP1.30
Rot. Bonds2

About iron;prop-2-enyl N,N-bis(sulfanyl)carbamate

iron;prop-2-enyl N,N-bis(sulfanyl)carbamate (PubChem CID 87288667) has the molecular formula C4H7FeNO2S2 and a molecular weight of 221.08 g/mol. Its IUPAC name is iron;prop-2-enyl N,N-bis(sulfanyl)carbamate.

Molecular Properties

Compound Nameiron;prop-2-enyl N,N-bis(sulfanyl)carbamate
PubChem CID87288667
Molecular FormulaC4H7FeNO2S2
Molecular Weight221.08 g/mol
Exact Mass220.93
IUPAC Nameiron;prop-2-enyl N,N-bis(sulfanyl)carbamate
SMILESC=CCOC(=O)N(S)S.[Fe]
InChIInChI=1S/C4H7NO2S2.Fe/c1-2-3-7-4(6)5(8)9;/h2,8-9H,1,3H2;
InChIKeyWRMCOPSAESWYPP-UHFFFAOYSA-N
XLogP1.30
TPSA29.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.08
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iron;prop-2-enyl N,N-bis(sulfanyl)carbamate?
The IUPAC name of iron;prop-2-enyl N,N-bis(sulfanyl)carbamate (CID 87288667) is iron;prop-2-enyl N,N-bis(sulfanyl)carbamate.
What is the SMILES notation for iron;prop-2-enyl N,N-bis(sulfanyl)carbamate?
The canonical SMILES for iron;prop-2-enyl N,N-bis(sulfanyl)carbamate is C=CCOC(=O)N(S)S.[Fe].
What is the InChIKey of iron;prop-2-enyl N,N-bis(sulfanyl)carbamate?
The InChIKey is WRMCOPSAESWYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO2S2.Fe/c1-2-3-7-4(6)5(8)9;/h2,8-9H,1,3H2;.
What are the key properties of iron;prop-2-enyl N,N-bis(sulfanyl)carbamate?
iron;prop-2-enyl N,N-bis(sulfanyl)carbamate has a molecular weight of 221.08 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iron;prop-2-enyl N,N-bis(sulfanyl)carbamate is sourced from PubChem (CID 87288667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).