S-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl] 2-oxopropanethioate

C15H16O5S — CID 167484971

IUPACS-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl] 2-oxopropanethioate
SMILESCOc1cc(C#CCSC(=O)C(C)=O)cc(OC)c1OC
InChIInChI=1S/C15H16O5S/c1-10(16)15(17)21-7-5-6-11-8-12(18-2)14(20-4)13(9-11)19-3/h8-9H,7H2,1-4H3
InChIKeyGHOUMJBCAOBHJU-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.91
Rot. Bonds5

About S-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl] 2-oxopropanethioate

S-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl] 2-oxopropanethioate (PubChem CID 167484971) has the molecular formula C15H16O5S and a molecular weight of 308.36 g/mol. Its IUPAC name is S-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl] 2-oxopropanethioate.

Molecular Properties

Compound NameS-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl] 2-oxopropanethioate
PubChem CID167484971
Molecular FormulaC15H16O5S
Molecular Weight308.36 g/mol
Exact Mass308.07
IUPAC NameS-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl] 2-oxopropanethioate
SMILESCOc1cc(C#CCSC(=O)C(C)=O)cc(OC)c1OC
InChIInChI=1S/C15H16O5S/c1-10(16)15(17)21-7-5-6-11-8-12(18-2)14(20-4)13(9-11)19-3/h8-9H,7H2,1-4H3
InChIKeyGHOUMJBCAOBHJU-UHFFFAOYSA-N
XLogP1.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoic acid
CID 54023522
5-[2-(4-ethylphenyl)ethynyl]-1,2,3-trimethoxybenzene
CID 10590035
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-ynoyl]piperazin-1-yl]propyl]piperazin-1-yl]prop-2-yn-1-one
CID 15491071
1,2,3-trimethoxy-5-[(Z)-6-(3,4,5-trimethoxyphenyl)hex-3-en-1,5-diynyl]benzene
CID 171369103
5-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene
CID 170457244
2-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl]isoindole-1,3-dione
CID 134973838
(3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]heptane-2,4-dione
CID 134518332
3-(3,4-dimethoxyphenyl)prop-2-ynyl N-(3,4,5-trimethoxyphenyl)carbamate
CID 101458472
4-(4-methoxy-3,5-dimethylphenyl)but-3-yn-1-ol
CID 83057077
1-(3,4,5-trimethoxyphenyl)hex-4-yn-1-one
CID 115801613
2,7-bis[2-(3,4,5-trimethoxyphenyl)ethynyl]naphthalene
CID 171920382
5-(3,4,5-trimethoxyphenyl)pentan-2-one
CID 10610814

Frequently Asked Questions

What is the IUPAC name of S-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl] 2-oxopropanethioate?
The IUPAC name of S-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl] 2-oxopropanethioate (CID 167484971) is S-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl] 2-oxopropanethioate.
What is the SMILES notation for S-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl] 2-oxopropanethioate?
The canonical SMILES for S-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl] 2-oxopropanethioate is COc1cc(C#CCSC(=O)C(C)=O)cc(OC)c1OC.
What is the InChIKey of S-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl] 2-oxopropanethioate?
The InChIKey is GHOUMJBCAOBHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5S/c1-10(16)15(17)21-7-5-6-11-8-12(18-2)14(20-4)13(9-11)19-3/h8-9H,7H2,1-4H3.
What are the key properties of S-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl] 2-oxopropanethioate?
S-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl] 2-oxopropanethioate has a molecular weight of 308.36 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3,4,5-trimethoxyphenyl)prop-2-ynyl] 2-oxopropanethioate is sourced from PubChem (CID 167484971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).