2-methylsulfanylethyl 2,5-dimethylthiophene-3-carboxylate

C10H14O2S2 — CID 78832371

IUPAC2-methylsulfanylethyl 2,5-dimethylthiophene-3-carboxylate
SMILESCSCCOC(=O)c1cc(C)sc1C
InChIInChI=1S/C10H14O2S2/c1-7-6-9(8(2)14-7)10(11)12-4-5-13-3/h6H,4-5H2,1-3H3
InChIKeyKUKRDWGYUDHDSQ-UHFFFAOYSA-N
MW230.35 g/mol
LogP2.88
Rot. Bonds4

About 2-methylsulfanylethyl 2,5-dimethylthiophene-3-carboxylate

2-methylsulfanylethyl 2,5-dimethylthiophene-3-carboxylate (PubChem CID 78832371) has the molecular formula C10H14O2S2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 2-methylsulfanylethyl 2,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name2-methylsulfanylethyl 2,5-dimethylthiophene-3-carboxylate
PubChem CID78832371
Molecular FormulaC10H14O2S2
Molecular Weight230.35 g/mol
Exact Mass230.04
IUPAC Name2-methylsulfanylethyl 2,5-dimethylthiophene-3-carboxylate
SMILESCSCCOC(=O)c1cc(C)sc1C
InChIInChI=1S/C10H14O2S2/c1-7-6-9(8(2)14-7)10(11)12-4-5-13-3/h6H,4-5H2,1-3H3
InChIKeyKUKRDWGYUDHDSQ-UHFFFAOYSA-N
XLogP2.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 2,5-dimethylthiophene-3-carboxylate
CID 143851717
2-methylsulfanylethyl 5-amino-2-chlorobenzoate
CID 115898057
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8878689
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644632
1-(2,5-dimethylthiophen-3-yl)-2-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]sulfanylethanone
CID 15351461
ethyl 2-ethyl-5-methylthiophene-3-carboxylate
CID 134970605
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2,5-dimethylthiophene-3-carboxylate
CID 8878495
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 18197386
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-hydroxybenzoate
CID 8861754
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 18197384
[2-oxo-2-(propylcarbamoylamino)ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648583
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 18123266

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl 2,5-dimethylthiophene-3-carboxylate?
The IUPAC name of 2-methylsulfanylethyl 2,5-dimethylthiophene-3-carboxylate (CID 78832371) is 2-methylsulfanylethyl 2,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for 2-methylsulfanylethyl 2,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for 2-methylsulfanylethyl 2,5-dimethylthiophene-3-carboxylate is CSCCOC(=O)c1cc(C)sc1C.
What is the InChIKey of 2-methylsulfanylethyl 2,5-dimethylthiophene-3-carboxylate?
The InChIKey is KUKRDWGYUDHDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S2/c1-7-6-9(8(2)14-7)10(11)12-4-5-13-3/h6H,4-5H2,1-3H3.
What are the key properties of 2-methylsulfanylethyl 2,5-dimethylthiophene-3-carboxylate?
2-methylsulfanylethyl 2,5-dimethylthiophene-3-carboxylate has a molecular weight of 230.35 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl 2,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 78832371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).