ethane;methyl 5-methyl-2-sulfanylbenzoate

C11H16O2S — CID 142542587

IUPACethane;methyl 5-methyl-2-sulfanylbenzoate
SMILESCC.COC(=O)c1cc(C)ccc1S
InChIInChI=1S/C9H10O2S.C2H6/c1-6-3-4-8(12)7(5-6)9(10)11-2;1-2/h3-5,12H,1-2H3;1-2H3
InChIKeyOEIKQGTUXLUIRW-UHFFFAOYSA-N
MW212.31 g/mol
LogP3.10
Rot. Bonds1

About ethane;methyl 5-methyl-2-sulfanylbenzoate

ethane;methyl 5-methyl-2-sulfanylbenzoate (PubChem CID 142542587) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is ethane;methyl 5-methyl-2-sulfanylbenzoate.

Molecular Properties

Compound Nameethane;methyl 5-methyl-2-sulfanylbenzoate
PubChem CID142542587
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Nameethane;methyl 5-methyl-2-sulfanylbenzoate
SMILESCC.COC(=O)c1cc(C)ccc1S
InChIInChI=1S/C9H10O2S.C2H6/c1-6-3-4-8(12)7(5-6)9(10)11-2;1-2/h3-5,12H,1-2H3;1-2H3
InChIKeyOEIKQGTUXLUIRW-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-methoxycarbonyl-4-sulfanylbenzoic acid
CID 91874282
methyl 2-bromo-5-methylbenzoate
CID 15110996
methyl 5-methyl-2-(4-methylphenyl)benzoate
CID 22125905
methyl 2-(3-bromopropanoyl)-4-methylbenzoate
CID 134633943
methyl 2-(3-hydroxypropoxy)-5-methylbenzoate
CID 110885047
methyl 2-fluoro-3-methyl-4-sulfanylbenzoate
CID 174287296
methyl 2-(bromomethylsulfonylamino)-5-methylbenzoate
CID 83083614
ethane;methyl 4-methyl-2-(methylsulfamoyl)benzoate
CID 90729412
methanethiol;methyl 2-(dimethylaminooxy)-4-methylbenzoate
CID 144525219
methyl 2-(1-ethoxyethenyl)-5-methylbenzoate
CID 90195733
methyl 2-(3-methoxy-3-oxopropyl)-5-methylbenzoate
CID 134614148
ethane;methyl 2-methoxy-5-(4-methylphenyl)benzoate
CID 143170462

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-methyl-2-sulfanylbenzoate?
The IUPAC name of ethane;methyl 5-methyl-2-sulfanylbenzoate (CID 142542587) is ethane;methyl 5-methyl-2-sulfanylbenzoate.
What is the SMILES notation for ethane;methyl 5-methyl-2-sulfanylbenzoate?
The canonical SMILES for ethane;methyl 5-methyl-2-sulfanylbenzoate is CC.COC(=O)c1cc(C)ccc1S.
What is the InChIKey of ethane;methyl 5-methyl-2-sulfanylbenzoate?
The InChIKey is OEIKQGTUXLUIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2S.C2H6/c1-6-3-4-8(12)7(5-6)9(10)11-2;1-2/h3-5,12H,1-2H3;1-2H3.
What are the key properties of ethane;methyl 5-methyl-2-sulfanylbenzoate?
ethane;methyl 5-methyl-2-sulfanylbenzoate has a molecular weight of 212.31 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-methyl-2-sulfanylbenzoate is sourced from PubChem (CID 142542587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).