propane-1,2-diol;sulfanyl prop-2-enoate

C6H12O4S — CID 159132920

IUPACpropane-1,2-diol;sulfanyl prop-2-enoate
SMILESC=CC(=O)OS.CC(O)CO
InChIInChI=1S/C3H4O2S.C3H8O2/c1-2-3(4)5-6;1-3(5)2-4/h2,6H,1H2;3-5H,2H2,1H3
InChIKeyKHCUXGNHRGNMLX-UHFFFAOYSA-N
MW180.22 g/mol
LogP-0.08
Rot. Bonds2

About propane-1,2-diol;sulfanyl prop-2-enoate

propane-1,2-diol;sulfanyl prop-2-enoate (PubChem CID 159132920) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is propane-1,2-diol;sulfanyl prop-2-enoate.

Molecular Properties

Compound Namepropane-1,2-diol;sulfanyl prop-2-enoate
PubChem CID159132920
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Namepropane-1,2-diol;sulfanyl prop-2-enoate
SMILESC=CC(=O)OS.CC(O)CO
InChIInChI=1S/C3H4O2S.C3H8O2/c1-2-3(4)5-6;1-3(5)2-4/h2,6H,1H2;3-5H,2H2,1H3
InChIKeyKHCUXGNHRGNMLX-UHFFFAOYSA-N
XLogP-0.08
TPSA66.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

prop-1-ene;sulfanyl prop-2-enoate
CID 159134207
tert-butyl prop-2-enoate;propane-1,2-diol
CID 158874239
ethyl prop-2-enoate;propane-1,2-diol;prop-2-enoic acid
CID 174768003
propane-1,2-diol;prop-2-enamide
CID 135223311
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;sulfanyl prop-2-enoate
CID 159255041
ethoxyethane;propane-1,2-diol;prop-2-enyl prop-2-enoate
CID 87555404
ethane-1,1,2-triol;methyl prop-2-enoate
CID 161139379
2-hydroxyethyl prop-2-enoate;2-methylprop-2-enoic acid;propane-1,2-diol
CID 159522271
propane-1,2-diol;bis(prop-1-ene)
CID 87325568
(2,3-dihydroxy-1-trimethylsilylpropyl) prop-2-enoate
CID 175874420
carbonic acid;(2S)-propane-1,2-diol
CID 70700046
2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;methyl prop-2-enoate
CID 162118566

Frequently Asked Questions

What is the IUPAC name of propane-1,2-diol;sulfanyl prop-2-enoate?
The IUPAC name of propane-1,2-diol;sulfanyl prop-2-enoate (CID 159132920) is propane-1,2-diol;sulfanyl prop-2-enoate.
What is the SMILES notation for propane-1,2-diol;sulfanyl prop-2-enoate?
The canonical SMILES for propane-1,2-diol;sulfanyl prop-2-enoate is C=CC(=O)OS.CC(O)CO.
What is the InChIKey of propane-1,2-diol;sulfanyl prop-2-enoate?
The InChIKey is KHCUXGNHRGNMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O2S.C3H8O2/c1-2-3(4)5-6;1-3(5)2-4/h2,6H,1H2;3-5H,2H2,1H3.
What are the key properties of propane-1,2-diol;sulfanyl prop-2-enoate?
propane-1,2-diol;sulfanyl prop-2-enoate has a molecular weight of 180.22 g/mol, XLogP of -0.08, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,2-diol;sulfanyl prop-2-enoate is sourced from PubChem (CID 159132920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).