prop-2-enylsulfanyl formate

C4H6O2S — CID 87571531

IUPACprop-2-enylsulfanyl formate
SMILESC=CCSOC=O
InChIInChI=1S/C4H6O2S/c1-2-3-7-6-4-5/h2,4H,1,3H2
InChIKeyNVDNCLAHNNVFFP-UHFFFAOYSA-N
MW118.16 g/mol
LogP0.99
Rot. Bonds4

About prop-2-enylsulfanyl formate

prop-2-enylsulfanyl formate (PubChem CID 87571531) has the molecular formula C4H6O2S and a molecular weight of 118.16 g/mol. Its IUPAC name is prop-2-enylsulfanyl formate.

Molecular Properties

Compound Nameprop-2-enylsulfanyl formate
PubChem CID87571531
Molecular FormulaC4H6O2S
Molecular Weight118.16 g/mol
Exact Mass118.01
IUPAC Nameprop-2-enylsulfanyl formate
SMILESC=CCSOC=O
InChIInChI=1S/C4H6O2S/c1-2-3-7-6-4-5/h2,4H,1,3H2
InChIKeyNVDNCLAHNNVFFP-UHFFFAOYSA-N
XLogP0.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.16
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enylsulfanyl formate?
The IUPAC name of prop-2-enylsulfanyl formate (CID 87571531) is prop-2-enylsulfanyl formate.
What is the SMILES notation for prop-2-enylsulfanyl formate?
The canonical SMILES for prop-2-enylsulfanyl formate is C=CCSOC=O.
What is the InChIKey of prop-2-enylsulfanyl formate?
The InChIKey is NVDNCLAHNNVFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2S/c1-2-3-7-6-4-5/h2,4H,1,3H2.
What are the key properties of prop-2-enylsulfanyl formate?
prop-2-enylsulfanyl formate has a molecular weight of 118.16 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enylsulfanyl formate is sourced from PubChem (CID 87571531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).