methyl 3-(3-sulfanylphenyl)prop-2-enoate

C10H10O2S — CID 169478627

IUPACmethyl 3-(3-sulfanylphenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1cccc(S)c1
InChIInChI=1S/C10H10O2S/c1-12-10(11)6-5-8-3-2-4-9(13)7-8/h2-7,13H,1H3
InChIKeyAXOLAAADZRXOIM-UHFFFAOYSA-N
MW194.25 g/mol
LogP2.16
Rot. Bonds2

About methyl 3-(3-sulfanylphenyl)prop-2-enoate

methyl 3-(3-sulfanylphenyl)prop-2-enoate (PubChem CID 169478627) has the molecular formula C10H10O2S and a molecular weight of 194.25 g/mol. Its IUPAC name is methyl 3-(3-sulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(3-sulfanylphenyl)prop-2-enoate
PubChem CID169478627
Molecular FormulaC10H10O2S
Molecular Weight194.25 g/mol
Exact Mass194.04
IUPAC Namemethyl 3-(3-sulfanylphenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1cccc(S)c1
InChIInChI=1S/C10H10O2S/c1-12-10(11)6-5-8-3-2-4-9(13)7-8/h2-7,13H,1H3
InChIKeyAXOLAAADZRXOIM-UHFFFAOYSA-N
XLogP2.16
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-(2-methylprop-1-enyl)phenyl]prop-2-enoate
CID 139611465
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
ethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate
CID 144922211
methyl 3-(3-propylphenyl)prop-2-enoate
CID 139892628
methyl (Z)-3-(3-ethylphenyl)prop-2-enoate
CID 97305033
methyl 3-[3-(hydroxymethyl)phenyl]prop-2-enoate
CID 68585193
methyl (E)-3-(3-carbonochloridoylphenyl)prop-2-enoate
CID 12046535
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
methyl (E)-3-(3-phenoxyphenyl)prop-2-enoate
CID 10422431
3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenediazonium
CID 46909770
methyl 4-(3-sulfanylphenyl)but-3-enoate
CID 170500301
3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenesulfonate
CID 59145590

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-sulfanylphenyl)prop-2-enoate?
The IUPAC name of methyl 3-(3-sulfanylphenyl)prop-2-enoate (CID 169478627) is methyl 3-(3-sulfanylphenyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(3-sulfanylphenyl)prop-2-enoate?
The canonical SMILES for methyl 3-(3-sulfanylphenyl)prop-2-enoate is COC(=O)C=Cc1cccc(S)c1.
What is the InChIKey of methyl 3-(3-sulfanylphenyl)prop-2-enoate?
The InChIKey is AXOLAAADZRXOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S/c1-12-10(11)6-5-8-3-2-4-9(13)7-8/h2-7,13H,1H3.
What are the key properties of methyl 3-(3-sulfanylphenyl)prop-2-enoate?
methyl 3-(3-sulfanylphenyl)prop-2-enoate has a molecular weight of 194.25 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-sulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 169478627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).