methyl 3-(2,3-dihydroxypropylsulfanyl)prop-2-enoate

C7H12O4S — CID 79889268

IUPACmethyl 3-(2,3-dihydroxypropylsulfanyl)prop-2-enoate
SMILESCOC(=O)C=CSCC(O)CO
InChIInChI=1S/C7H12O4S/c1-11-7(10)2-3-12-5-6(9)4-8/h2-3,6,8-9H,4-5H2,1H3
InChIKeyRZLGJFLVIHWTFM-UHFFFAOYSA-N
MW192.24 g/mol
LogP-0.24
Rot. Bonds5

About methyl 3-(2,3-dihydroxypropylsulfanyl)prop-2-enoate

methyl 3-(2,3-dihydroxypropylsulfanyl)prop-2-enoate (PubChem CID 79889268) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is methyl 3-(2,3-dihydroxypropylsulfanyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(2,3-dihydroxypropylsulfanyl)prop-2-enoate
PubChem CID79889268
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Namemethyl 3-(2,3-dihydroxypropylsulfanyl)prop-2-enoate
SMILESCOC(=O)C=CSCC(O)CO
InChIInChI=1S/C7H12O4S/c1-11-7(10)2-3-12-5-6(9)4-8/h2-3,6,8-9H,4-5H2,1H3
InChIKeyRZLGJFLVIHWTFM-UHFFFAOYSA-N
XLogP-0.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dihydroxypropylsulfanyl)prop-2-enoate?
The IUPAC name of methyl 3-(2,3-dihydroxypropylsulfanyl)prop-2-enoate (CID 79889268) is methyl 3-(2,3-dihydroxypropylsulfanyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(2,3-dihydroxypropylsulfanyl)prop-2-enoate?
The canonical SMILES for methyl 3-(2,3-dihydroxypropylsulfanyl)prop-2-enoate is COC(=O)C=CSCC(O)CO.
What is the InChIKey of methyl 3-(2,3-dihydroxypropylsulfanyl)prop-2-enoate?
The InChIKey is RZLGJFLVIHWTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-11-7(10)2-3-12-5-6(9)4-8/h2-3,6,8-9H,4-5H2,1H3.
What are the key properties of methyl 3-(2,3-dihydroxypropylsulfanyl)prop-2-enoate?
methyl 3-(2,3-dihydroxypropylsulfanyl)prop-2-enoate has a molecular weight of 192.24 g/mol, XLogP of -0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dihydroxypropylsulfanyl)prop-2-enoate is sourced from PubChem (CID 79889268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).