methyl 2-ethoxycarbothioylsulfanyl-4-methylbenzoate

C12H14O3S2 — CID 58316390

IUPACmethyl 2-ethoxycarbothioylsulfanyl-4-methylbenzoate
SMILESCCOC(=S)Sc1cc(C)ccc1C(=O)OC
InChIInChI=1S/C12H14O3S2/c1-4-15-12(16)17-10-7-8(2)5-6-9(10)11(13)14-3/h5-7H,4H2,1-3H3
InChIKeyPCELFECRLSFOSF-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.20
Rot. Bonds3

About methyl 2-ethoxycarbothioylsulfanyl-4-methylbenzoate

methyl 2-ethoxycarbothioylsulfanyl-4-methylbenzoate (PubChem CID 58316390) has the molecular formula C12H14O3S2 and a molecular weight of 270.38 g/mol. Its IUPAC name is methyl 2-ethoxycarbothioylsulfanyl-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-ethoxycarbothioylsulfanyl-4-methylbenzoate
PubChem CID58316390
Molecular FormulaC12H14O3S2
Molecular Weight270.38 g/mol
Exact Mass270.04
IUPAC Namemethyl 2-ethoxycarbothioylsulfanyl-4-methylbenzoate
SMILESCCOC(=S)Sc1cc(C)ccc1C(=O)OC
InChIInChI=1S/C12H14O3S2/c1-4-15-12(16)17-10-7-8(2)5-6-9(10)11(13)14-3/h5-7H,4H2,1-3H3
InChIKeyPCELFECRLSFOSF-UHFFFAOYSA-N
XLogP3.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-amino-4-methylphenyl)sulfanyl-4-methylbenzoate
CID 159129847
methyl 2-(1-ethoxyethenyl)-5-methylbenzoate
CID 90195733
O-ethyl (4-methylphenyl)sulfanylmethanethioate
CID 15256931
ethyl 2-(methoxymethyl)-4-methylbenzoate
CID 177243717
methyl 2-amino-3-[(2-amino-3-ethoxycarbonyl-5-methylphenyl)disulfanyl]-5-methylbenzoate
CID 170667653
methyl 2-(chloromethyl)-4-methylbenzoate
CID 147716763
2-O-hexyl 1-O-methyl 4-methylbenzene-1,2-dicarboxylate
CID 175410101
1-O-(1,3-dimethoxypropan-2-yl) 2-O-ethyl 4-methylbenzene-1,2-dicarboxylate
CID 141353503
methyl 2-(2-aminopropyl)-5-methylbenzoate
CID 91392427
methyl 2-(2-amino-2-oxoethoxy)-4-methylbenzoate
CID 145310758
methyl 2-(4-ethoxypent-4-enoylamino)-4-methylbenzoate
CID 143093788
methyl 2-(2-aminobutanoylamino)-5-methylbenzoate
CID 43701497

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethoxycarbothioylsulfanyl-4-methylbenzoate?
The IUPAC name of methyl 2-ethoxycarbothioylsulfanyl-4-methylbenzoate (CID 58316390) is methyl 2-ethoxycarbothioylsulfanyl-4-methylbenzoate.
What is the SMILES notation for methyl 2-ethoxycarbothioylsulfanyl-4-methylbenzoate?
The canonical SMILES for methyl 2-ethoxycarbothioylsulfanyl-4-methylbenzoate is CCOC(=S)Sc1cc(C)ccc1C(=O)OC.
What is the InChIKey of methyl 2-ethoxycarbothioylsulfanyl-4-methylbenzoate?
The InChIKey is PCELFECRLSFOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S2/c1-4-15-12(16)17-10-7-8(2)5-6-9(10)11(13)14-3/h5-7H,4H2,1-3H3.
What are the key properties of methyl 2-ethoxycarbothioylsulfanyl-4-methylbenzoate?
methyl 2-ethoxycarbothioylsulfanyl-4-methylbenzoate has a molecular weight of 270.38 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethoxycarbothioylsulfanyl-4-methylbenzoate is sourced from PubChem (CID 58316390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).