formamidomethyl ethylsulfanylformate

C5H9NO3S — CID 173232646

IUPACformamidomethyl ethylsulfanylformate
SMILESCCSC(=O)OCNC=O
InChIInChI=1S/C5H9NO3S/c1-2-10-5(8)9-4-6-3-7/h3H,2,4H2,1H3,(H,6,7)
InChIKeyZVBIIZHEEVNBIZ-UHFFFAOYSA-N
MW163.20 g/mol
LogP0.58
Rot. Bonds4

About formamidomethyl ethylsulfanylformate

formamidomethyl ethylsulfanylformate (PubChem CID 173232646) has the molecular formula C5H9NO3S and a molecular weight of 163.20 g/mol. Its IUPAC name is formamidomethyl ethylsulfanylformate.

Molecular Properties

Compound Nameformamidomethyl ethylsulfanylformate
PubChem CID173232646
Molecular FormulaC5H9NO3S
Molecular Weight163.20 g/mol
Exact Mass163.03
IUPAC Nameformamidomethyl ethylsulfanylformate
SMILESCCSC(=O)OCNC=O
InChIInChI=1S/C5H9NO3S/c1-2-10-5(8)9-4-6-3-7/h3H,2,4H2,1H3,(H,6,7)
InChIKeyZVBIIZHEEVNBIZ-UHFFFAOYSA-N
XLogP0.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formamidomethyl ethylsulfanylformate?
The IUPAC name of formamidomethyl ethylsulfanylformate (CID 173232646) is formamidomethyl ethylsulfanylformate.
What is the SMILES notation for formamidomethyl ethylsulfanylformate?
The canonical SMILES for formamidomethyl ethylsulfanylformate is CCSC(=O)OCNC=O.
What is the InChIKey of formamidomethyl ethylsulfanylformate?
The InChIKey is ZVBIIZHEEVNBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3S/c1-2-10-5(8)9-4-6-3-7/h3H,2,4H2,1H3,(H,6,7).
What are the key properties of formamidomethyl ethylsulfanylformate?
formamidomethyl ethylsulfanylformate has a molecular weight of 163.20 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formamidomethyl ethylsulfanylformate is sourced from PubChem (CID 173232646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).