2-ethyl-2-(hydroxymethyl)propane-1,3-diol;sulfanyl prop-2-enoate

C9H18O5S — CID 159255041

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;sulfanyl prop-2-enoate
SMILESC=CC(=O)OS.CCC(CO)(CO)CO
InChIInChI=1S/C6H14O3.C3H4O2S/c1-2-6(3-7,4-8)5-9;1-2-3(4)5-6/h7-9H,2-5H2,1H3;2,6H,1H2
InChIKeyKVUBNNDSTNOQSI-UHFFFAOYSA-N
MW238.30 g/mol
LogP-0.08
Rot. Bonds5

About 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;sulfanyl prop-2-enoate

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;sulfanyl prop-2-enoate (PubChem CID 159255041) has the molecular formula C9H18O5S and a molecular weight of 238.30 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;sulfanyl prop-2-enoate.

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;sulfanyl prop-2-enoate
PubChem CID159255041
Molecular FormulaC9H18O5S
Molecular Weight238.30 g/mol
Exact Mass238.09
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;sulfanyl prop-2-enoate
SMILESC=CC(=O)OS.CCC(CO)(CO)CO
InChIInChI=1S/C6H14O3.C3H4O2S/c1-2-6(3-7,4-8)5-9;1-2-3(4)5-6/h7-9H,2-5H2,1H3;2,6H,1H2
InChIKeyKVUBNNDSTNOQSI-UHFFFAOYSA-N
XLogP-0.08
TPSA86.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

acetyl prop-2-enoate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 175291581
prop-1-ene;sulfanyl prop-2-enoate
CID 159134207
acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;bis(prop-2-enoic acid)
CID 159422742
propane-1,2-diol;sulfanyl prop-2-enoate
CID 159132920
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;oxaldehydic acid;prop-2-enoic acid
CID 175462239
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propanedioic acid;prop-2-enoic acid
CID 88722813
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;prop-1-ene;hydrate
CID 174496072
ethene;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 88683214
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid);tris(prop-2-enoic acid)
CID 174796089
2,2-dimethylbutane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-methylprop-2-enoic acid);tris(prop-2-enoic acid)
CID 159095327
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;formic acid
CID 159069506
acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 71338644

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;sulfanyl prop-2-enoate?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;sulfanyl prop-2-enoate (CID 159255041) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;sulfanyl prop-2-enoate.
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;sulfanyl prop-2-enoate?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;sulfanyl prop-2-enoate is C=CC(=O)OS.CCC(CO)(CO)CO.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;sulfanyl prop-2-enoate?
The InChIKey is KVUBNNDSTNOQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.C3H4O2S/c1-2-6(3-7,4-8)5-9;1-2-3(4)5-6/h7-9H,2-5H2,1H3;2,6H,1H2.
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;sulfanyl prop-2-enoate?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;sulfanyl prop-2-enoate has a molecular weight of 238.30 g/mol, XLogP of -0.08, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;sulfanyl prop-2-enoate is sourced from PubChem (CID 159255041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).