methyl 3-iodo-2-methyl-6-methylsulfanylbenzoate

C10H11IO2S — CID 14801190

IUPACmethyl 3-iodo-2-methyl-6-methylsulfanylbenzoate
SMILESCOC(=O)c1c(SC)ccc(I)c1C
InChIInChI=1S/C10H11IO2S/c1-6-7(11)4-5-8(14-3)9(6)10(12)13-2/h4-5H,1-3H3
InChIKeyGUTZOYZKLCNBRS-UHFFFAOYSA-N
MW322.17 g/mol
LogP3.11
Rot. Bonds2

About methyl 3-iodo-2-methyl-6-methylsulfanylbenzoate

methyl 3-iodo-2-methyl-6-methylsulfanylbenzoate (PubChem CID 14801190) has the molecular formula C10H11IO2S and a molecular weight of 322.17 g/mol. Its IUPAC name is methyl 3-iodo-2-methyl-6-methylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3-iodo-2-methyl-6-methylsulfanylbenzoate
PubChem CID14801190
Molecular FormulaC10H11IO2S
Molecular Weight322.17 g/mol
Exact Mass321.95
IUPAC Namemethyl 3-iodo-2-methyl-6-methylsulfanylbenzoate
SMILESCOC(=O)c1c(SC)ccc(I)c1C
InChIInChI=1S/C10H11IO2S/c1-6-7(11)4-5-8(14-3)9(6)10(12)13-2/h4-5H,1-3H3
InChIKeyGUTZOYZKLCNBRS-UHFFFAOYSA-N
XLogP3.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.17
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-bromo-6-methylsulfanylbenzoate
CID 91880735
2-methoxycarbonyl-3-methylsulfanylbenzoic acid
CID 91880800
methyl 2-methylsulfanyl-6-(trifluoromethyl)benzoate
CID 91880964
propan-2-yl 3-cyano-2-methyl-6-methylsulfanylbenzoate
CID 54076906
methyl 4-iodo-3-propan-2-ylbenzoate
CID 134691911
methyl 3-chloro-4-methylsulfanylbenzoate
CID 6431913
methyl 2-amino-6-chloro-3-iodobenzoate
CID 126738254
methyl 4-chloro-2,6-diiodobenzoate
CID 130775245
methyl 3,6-dimethoxy-2-methylbenzoate
CID 10536412
methyl 2-iodo-6-methoxybenzoate
CID 91882308
2-methyl-4-methylsulfanyl-3-propoxycarbonylbenzoic acid
CID 15132860
methyl 2-(difluoromethyl)-4-fluoro-5-iodopyridine-3-carboxylate
CID 130080286

Frequently Asked Questions

What is the IUPAC name of methyl 3-iodo-2-methyl-6-methylsulfanylbenzoate?
The IUPAC name of methyl 3-iodo-2-methyl-6-methylsulfanylbenzoate (CID 14801190) is methyl 3-iodo-2-methyl-6-methylsulfanylbenzoate.
What is the SMILES notation for methyl 3-iodo-2-methyl-6-methylsulfanylbenzoate?
The canonical SMILES for methyl 3-iodo-2-methyl-6-methylsulfanylbenzoate is COC(=O)c1c(SC)ccc(I)c1C.
What is the InChIKey of methyl 3-iodo-2-methyl-6-methylsulfanylbenzoate?
The InChIKey is GUTZOYZKLCNBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IO2S/c1-6-7(11)4-5-8(14-3)9(6)10(12)13-2/h4-5H,1-3H3.
What are the key properties of methyl 3-iodo-2-methyl-6-methylsulfanylbenzoate?
methyl 3-iodo-2-methyl-6-methylsulfanylbenzoate has a molecular weight of 322.17 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-iodo-2-methyl-6-methylsulfanylbenzoate is sourced from PubChem (CID 14801190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).