prop-1-ene;sulfanyl prop-2-enoate

C6H10O2S — CID 159134207

IUPACprop-1-ene;sulfanyl prop-2-enoate
SMILESC=CC.C=CC(=O)OS
InChIInChI=1S/C3H4O2S.C3H6/c1-2-3(4)5-6;1-3-2/h2,6H,1H2;3H,1H2,2H3
InChIKeyKHGSVMCAVBSNKK-UHFFFAOYSA-N
MW146.21 g/mol
LogP1.75
Rot. Bonds1

About prop-1-ene;sulfanyl prop-2-enoate

prop-1-ene;sulfanyl prop-2-enoate (PubChem CID 159134207) has the molecular formula C6H10O2S and a molecular weight of 146.21 g/mol. Its IUPAC name is prop-1-ene;sulfanyl prop-2-enoate.

Molecular Properties

Compound Nameprop-1-ene;sulfanyl prop-2-enoate
PubChem CID159134207
Molecular FormulaC6H10O2S
Molecular Weight146.21 g/mol
Exact Mass146.04
IUPAC Nameprop-1-ene;sulfanyl prop-2-enoate
SMILESC=CC.C=CC(=O)OS
InChIInChI=1S/C3H4O2S.C3H6/c1-2-3(4)5-6;1-3-2/h2,6H,1H2;3H,1H2,2H3
InChIKeyKHGSVMCAVBSNKK-UHFFFAOYSA-N
XLogP1.75
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

propane-1,2-diol;sulfanyl prop-2-enoate
CID 159132920
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;sulfanyl prop-2-enoate
CID 159255041
bis(prop-1-ene);prop-2-enoic acid
CID 118194844
ethanethioic S-acid;prop-1-ene
CID 174856563
2-hydroxyethyl prop-2-enoate;hexakis(prop-1-ene)
CID 173070225
formaldehyde;bis(methyl prop-2-enoate)
CID 174834920
(E)-but-2-enal;methyl prop-2-enoate
CID 175331415
[(Z)-1-chloroprop-1-enyl] prop-2-enoate
CID 88621042
hexa-2,4-diene-3,4-diol;methyl prop-2-enoate
CID 174514535
carbamothioic S-acid;prop-1-ene
CID 87430768
N-methylmethanamine;methyl prop-2-enoate
CID 160519545
methylsiloxane acrylate
CID 54121741

Frequently Asked Questions

What is the IUPAC name of prop-1-ene;sulfanyl prop-2-enoate?
The IUPAC name of prop-1-ene;sulfanyl prop-2-enoate (CID 159134207) is prop-1-ene;sulfanyl prop-2-enoate.
What is the SMILES notation for prop-1-ene;sulfanyl prop-2-enoate?
The canonical SMILES for prop-1-ene;sulfanyl prop-2-enoate is C=CC.C=CC(=O)OS.
What is the InChIKey of prop-1-ene;sulfanyl prop-2-enoate?
The InChIKey is KHGSVMCAVBSNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O2S.C3H6/c1-2-3(4)5-6;1-3-2/h2,6H,1H2;3H,1H2,2H3.
What are the key properties of prop-1-ene;sulfanyl prop-2-enoate?
prop-1-ene;sulfanyl prop-2-enoate has a molecular weight of 146.21 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-ene;sulfanyl prop-2-enoate is sourced from PubChem (CID 159134207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).