O-methyl 4-ethyl-3,5-dimethoxybenzenecarbothioate

C12H16O3S — CID 154133859

IUPACO-methyl 4-ethyl-3,5-dimethoxybenzenecarbothioate
SMILESCCc1c(OC)cc(C(=S)OC)cc1OC
InChIInChI=1S/C12H16O3S/c1-5-9-10(13-2)6-8(12(16)15-4)7-11(9)14-3/h6-7H,5H2,1-4H3
InChIKeyKBYSLHMYUXCNCK-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.59
Rot. Bonds4

About O-methyl 4-ethyl-3,5-dimethoxybenzenecarbothioate

O-methyl 4-ethyl-3,5-dimethoxybenzenecarbothioate (PubChem CID 154133859) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is O-methyl 4-ethyl-3,5-dimethoxybenzenecarbothioate.

Molecular Properties

Compound NameO-methyl 4-ethyl-3,5-dimethoxybenzenecarbothioate
PubChem CID154133859
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC NameO-methyl 4-ethyl-3,5-dimethoxybenzenecarbothioate
SMILESCCc1c(OC)cc(C(=S)OC)cc1OC
InChIInChI=1S/C12H16O3S/c1-5-9-10(13-2)6-8(12(16)15-4)7-11(9)14-3/h6-7H,5H2,1-4H3
InChIKeyKBYSLHMYUXCNCK-UHFFFAOYSA-N
XLogP2.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.59
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

2-ethyl-5-iodo-1,3-dimethoxybenzene
CID 118819025
ethane;4-ethyl-5-methoxybenzene-1,3-diol
CID 153353458
2,3-diethyl-4-methoxy-6-methylphenol
CID 162375144
3-cyano-4-ethyl-5-methoxybenzoic acid
CID 131530271
O-(2-aminoethyl) 3,4,5-trimethoxybenzenecarbothioate
CID 57205689
2-ethyl-1-methoxy-3,4,5-trimethylbenzene
CID 118500678
(4-ethyl-3,5-dimethoxyphenyl) prop-2-enoate
CID 18361938
1-ethoxy-2-ethyl-3-methoxybenzene
CID 155116289
2-ethyl-1-methoxy-3,5-dimethylbenzene;propane
CID 170973865
2-ethyl-5-(4-ethyl-3,5-dimethoxyphenyl)pyridine
CID 126627275
3-ethyl-2,4-dimethoxy-6-methylbenzoic acid
CID 86188717
2-ethyl-3-methoxybenzenecarbothioamide
CID 91875220

Frequently Asked Questions

What is the IUPAC name of O-methyl 4-ethyl-3,5-dimethoxybenzenecarbothioate?
The IUPAC name of O-methyl 4-ethyl-3,5-dimethoxybenzenecarbothioate (CID 154133859) is O-methyl 4-ethyl-3,5-dimethoxybenzenecarbothioate.
What is the SMILES notation for O-methyl 4-ethyl-3,5-dimethoxybenzenecarbothioate?
The canonical SMILES for O-methyl 4-ethyl-3,5-dimethoxybenzenecarbothioate is CCc1c(OC)cc(C(=S)OC)cc1OC.
What is the InChIKey of O-methyl 4-ethyl-3,5-dimethoxybenzenecarbothioate?
The InChIKey is KBYSLHMYUXCNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-5-9-10(13-2)6-8(12(16)15-4)7-11(9)14-3/h6-7H,5H2,1-4H3.
What are the key properties of O-methyl 4-ethyl-3,5-dimethoxybenzenecarbothioate?
O-methyl 4-ethyl-3,5-dimethoxybenzenecarbothioate has a molecular weight of 240.32 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 4-ethyl-3,5-dimethoxybenzenecarbothioate is sourced from PubChem (CID 154133859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).