3-(sulfinatocarbamoylcarbamoyloxy)prop-1-ene

C5H7N2O5S- — CID 175211409

IUPAC3-(sulfinatocarbamoylcarbamoyloxy)prop-1-ene
SMILESC=CCOC(=O)NC(=O)NS(=O)[O-]
InChIInChI=1S/C5H8N2O5S/c1-2-3-12-5(9)6-4(8)7-13(10)11/h2H,1,3H2,(H,10,11)(H2,6,7,8,9)/p-1
InChIKeyFVTSMNKAQQTWIK-UHFFFAOYSA-M
MW207.19 g/mol
LogP-0.60
Rot. Bonds3

About 3-(sulfinatocarbamoylcarbamoyloxy)prop-1-ene

3-(sulfinatocarbamoylcarbamoyloxy)prop-1-ene (PubChem CID 175211409) has the molecular formula C5H7N2O5S- and a molecular weight of 207.19 g/mol. Its IUPAC name is 3-(sulfinatocarbamoylcarbamoyloxy)prop-1-ene.

Molecular Properties

Compound Name3-(sulfinatocarbamoylcarbamoyloxy)prop-1-ene
PubChem CID175211409
Molecular FormulaC5H7N2O5S-
Molecular Weight207.19 g/mol
Exact Mass207.01
IUPAC Name3-(sulfinatocarbamoylcarbamoyloxy)prop-1-ene
SMILESC=CCOC(=O)NC(=O)NS(=O)[O-]
InChIInChI=1S/C5H8N2O5S/c1-2-3-12-5(9)6-4(8)7-13(10)11/h2H,1,3H2,(H,10,11)(H2,6,7,8,9)/p-1
InChIKeyFVTSMNKAQQTWIK-UHFFFAOYSA-M
XLogP-0.60
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl N-sulfanylcarbamate
CID 90994311
prop-2-enyl N-[(Z)-1-(methylideneamino)-2-sulfanylethenyl]carbamate
CID 142837542
prop-2-enyl N-(N'-propan-2-ylcarbamimidoyl)carbamate
CID 154984724
prop-2-enyl N-[(Z)-4-oxoundec-2-en-3-yl]carbamate
CID 131748625
prop-2-enyl N-cyclohexylcarbamate
CID 11126927
methoxy-oxo-(sulfinatoamino)methane
CID 57095260
prop-2-enyl N-chlorosulfonylcarbamate
CID 55279199
bis(prop-2-enyl) carbonate;ethene
CID 87465968
2-oxo-2-prop-2-enoxyacetate
CID 18533281
buta-1,3-diene;prop-2-enyl prop-2-enoate
CID 87253709
magnesium;bis(prop-2-enyl) propanedioate;hydride
CID 173327866
prop-2-enyl N-(2-aminopropyl)carbamate
CID 11321103

Frequently Asked Questions

What is the IUPAC name of 3-(sulfinatocarbamoylcarbamoyloxy)prop-1-ene?
The IUPAC name of 3-(sulfinatocarbamoylcarbamoyloxy)prop-1-ene (CID 175211409) is 3-(sulfinatocarbamoylcarbamoyloxy)prop-1-ene.
What is the SMILES notation for 3-(sulfinatocarbamoylcarbamoyloxy)prop-1-ene?
The canonical SMILES for 3-(sulfinatocarbamoylcarbamoyloxy)prop-1-ene is C=CCOC(=O)NC(=O)NS(=O)[O-].
What is the InChIKey of 3-(sulfinatocarbamoylcarbamoyloxy)prop-1-ene?
The InChIKey is FVTSMNKAQQTWIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8N2O5S/c1-2-3-12-5(9)6-4(8)7-13(10)11/h2H,1,3H2,(H,10,11)(H2,6,7,8,9)/p-1.
What are the key properties of 3-(sulfinatocarbamoylcarbamoyloxy)prop-1-ene?
3-(sulfinatocarbamoylcarbamoyloxy)prop-1-ene has a molecular weight of 207.19 g/mol, XLogP of -0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(sulfinatocarbamoylcarbamoyloxy)prop-1-ene is sourced from PubChem (CID 175211409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).