methyl (Z)-3-(4-acetyl-5-methyl-1,3-oxathiol-2-yl)prop-2-enoate

C10H12O4S — CID 10398877

IUPACmethyl (Z)-3-(4-acetyl-5-methyl-1,3-oxathiol-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C\C1OC(C)=C(C(C)=O)S1
InChIInChI=1S/C10H12O4S/c1-6(11)10-7(2)14-9(15-10)5-4-8(12)13-3/h4-5,9H,1-3H3/b5-4-
InChIKeySSLRERCVCUOBDK-PLNGDYQASA-N
MW228.27 g/mol
LogP1.63
Rot. Bonds3

About methyl (Z)-3-(4-acetyl-5-methyl-1,3-oxathiol-2-yl)prop-2-enoate

methyl (Z)-3-(4-acetyl-5-methyl-1,3-oxathiol-2-yl)prop-2-enoate (PubChem CID 10398877) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is methyl (Z)-3-(4-acetyl-5-methyl-1,3-oxathiol-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(4-acetyl-5-methyl-1,3-oxathiol-2-yl)prop-2-enoate
PubChem CID10398877
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Namemethyl (Z)-3-(4-acetyl-5-methyl-1,3-oxathiol-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C\C1OC(C)=C(C(C)=O)S1
InChIInChI=1S/C10H12O4S/c1-6(11)10-7(2)14-9(15-10)5-4-8(12)13-3/h4-5,9H,1-3H3/b5-4-
InChIKeySSLRERCVCUOBDK-PLNGDYQASA-N
XLogP1.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (Z)-3-(4-acetyl-5-methyl-1,3-oxathiol-2-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-3-[(3S,4R)-3,4-dihydroxycyclopentyl]prop-2-enoate
CID 52916605
CID 160615105
CID 160615105
methyl (2Z)-5-methylhexa-2,4-dienoate
CID 23246793
methyl (E)-3-cyclobutylprop-2-enoate
CID 79872692
methyl 3-(6-oxocyclohexa-2,4-dien-1-yl)prop-2-enoate
CID 141104041
methyl (E)-3-(6-hydroxyoxan-2-yl)prop-2-enoate
CID 101484989
methyl (4aR,7aR)-3-methyl-4a,6,7,7a-tetrahydrofuro[2,3-b][1,4]oxathiine-2-carboxylate
CID 102396777
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl (E)-3-[(2S,3S)-3-phenyloxiran-2-yl]prop-2-enoate
CID 11041861
methyl (E)-3-(5-acetylthiophen-3-yl)prop-2-enoate
CID 155466575
methyl (Z)-3-(3-oxocyclopentyl)prop-2-enoate
CID 131243033
methyl 3-(3-oxocyclopentyl)prop-2-enoate
CID 85320730

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(4-acetyl-5-methyl-1,3-oxathiol-2-yl)prop-2-enoate?
The IUPAC name of methyl (Z)-3-(4-acetyl-5-methyl-1,3-oxathiol-2-yl)prop-2-enoate (CID 10398877) is methyl (Z)-3-(4-acetyl-5-methyl-1,3-oxathiol-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(4-acetyl-5-methyl-1,3-oxathiol-2-yl)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(4-acetyl-5-methyl-1,3-oxathiol-2-yl)prop-2-enoate is COC(=O)/C=C\C1OC(C)=C(C(C)=O)S1.
What is the InChIKey of methyl (Z)-3-(4-acetyl-5-methyl-1,3-oxathiol-2-yl)prop-2-enoate?
The InChIKey is SSLRERCVCUOBDK-PLNGDYQASA-N. The full InChI is InChI=1S/C10H12O4S/c1-6(11)10-7(2)14-9(15-10)5-4-8(12)13-3/h4-5,9H,1-3H3/b5-4-.
What are the key properties of methyl (Z)-3-(4-acetyl-5-methyl-1,3-oxathiol-2-yl)prop-2-enoate?
methyl (Z)-3-(4-acetyl-5-methyl-1,3-oxathiol-2-yl)prop-2-enoate has a molecular weight of 228.27 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(4-acetyl-5-methyl-1,3-oxathiol-2-yl)prop-2-enoate is sourced from PubChem (CID 10398877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).