methyl 3-methoxycarbothioylbenzoate

C10H10O3S — CID 141161922

IUPACmethyl 3-methoxycarbothioylbenzoate
SMILESCOC(=O)c1cccc(C(=S)OC)c1
InChIInChI=1S/C10H10O3S/c1-12-9(11)7-4-3-5-8(6-7)10(14)13-2/h3-6H,1-2H3
InChIKeyOMOQSSXPGHWMCE-UHFFFAOYSA-N
MW210.25 g/mol
LogP1.80
Rot. Bonds2

About methyl 3-methoxycarbothioylbenzoate

methyl 3-methoxycarbothioylbenzoate (PubChem CID 141161922) has the molecular formula C10H10O3S and a molecular weight of 210.25 g/mol. Its IUPAC name is methyl 3-methoxycarbothioylbenzoate.

Molecular Properties

Compound Namemethyl 3-methoxycarbothioylbenzoate
PubChem CID141161922
Molecular FormulaC10H10O3S
Molecular Weight210.25 g/mol
Exact Mass210.04
IUPAC Namemethyl 3-methoxycarbothioylbenzoate
SMILESCOC(=O)c1cccc(C(=S)OC)c1
InChIInChI=1S/C10H10O3S/c1-12-9(11)7-4-3-5-8(6-7)10(14)13-2/h3-6H,1-2H3
InChIKeyOMOQSSXPGHWMCE-UHFFFAOYSA-N
XLogP1.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-(3-methoxycarbonylphenyl)prop-2-enoic acid
CID 57302552
methyl 3-(2-methylprop-2-enoyl)benzoate
CID 146011014
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Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxycarbothioylbenzoate?
The IUPAC name of methyl 3-methoxycarbothioylbenzoate (CID 141161922) is methyl 3-methoxycarbothioylbenzoate.
What is the SMILES notation for methyl 3-methoxycarbothioylbenzoate?
The canonical SMILES for methyl 3-methoxycarbothioylbenzoate is COC(=O)c1cccc(C(=S)OC)c1.
What is the InChIKey of methyl 3-methoxycarbothioylbenzoate?
The InChIKey is OMOQSSXPGHWMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3S/c1-12-9(11)7-4-3-5-8(6-7)10(14)13-2/h3-6H,1-2H3.
What are the key properties of methyl 3-methoxycarbothioylbenzoate?
methyl 3-methoxycarbothioylbenzoate has a molecular weight of 210.25 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxycarbothioylbenzoate is sourced from PubChem (CID 141161922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).