methyl 2-(diethylaminosulfanyl)benzoate

C12H17NO2S — CID 101151358

IUPACmethyl 2-(diethylaminosulfanyl)benzoate
SMILESCCN(CC)Sc1ccccc1C(=O)OC
InChIInChI=1S/C12H17NO2S/c1-4-13(5-2)16-11-9-7-6-8-10(11)12(14)15-3/h6-9H,4-5H2,1-3H3
InChIKeyLGKMKSAPROLRTC-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.82
Rot. Bonds5

About methyl 2-(diethylaminosulfanyl)benzoate

methyl 2-(diethylaminosulfanyl)benzoate (PubChem CID 101151358) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is methyl 2-(diethylaminosulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(diethylaminosulfanyl)benzoate
PubChem CID101151358
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Namemethyl 2-(diethylaminosulfanyl)benzoate
SMILESCCN(CC)Sc1ccccc1C(=O)OC
InChIInChI=1S/C12H17NO2S/c1-4-13(5-2)16-11-9-7-6-8-10(11)12(14)15-3/h6-9H,4-5H2,1-3H3
InChIKeyLGKMKSAPROLRTC-UHFFFAOYSA-N
XLogP2.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate
CID 139077715
methyl 2-(ethyldisulfanyl)benzoate
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methyl 2-(dimethylcarbamoylsulfanyl)benzoate
CID 21014334
methyl 2-(3-methylbutylsulfanyl)benzoate
CID 91715638
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-but-2-ynylsulfanylbenzoate
CID 162192768
methyl 2-(N-phenoxycarbonylanilino)sulfanylbenzoate
CID 54034535
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-(2-methylpropanoylsulfanyl)benzoate
CID 101020581
methyl 2-cyano-3-ethylsulfanylbenzoate
CID 91876242
methyl 2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzoate
CID 22592992
methyl 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzoate
CID 138109724

Frequently Asked Questions

What is the IUPAC name of methyl 2-(diethylaminosulfanyl)benzoate?
The IUPAC name of methyl 2-(diethylaminosulfanyl)benzoate (CID 101151358) is methyl 2-(diethylaminosulfanyl)benzoate.
What is the SMILES notation for methyl 2-(diethylaminosulfanyl)benzoate?
The canonical SMILES for methyl 2-(diethylaminosulfanyl)benzoate is CCN(CC)Sc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-(diethylaminosulfanyl)benzoate?
The InChIKey is LGKMKSAPROLRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-4-13(5-2)16-11-9-7-6-8-10(11)12(14)15-3/h6-9H,4-5H2,1-3H3.
What are the key properties of methyl 2-(diethylaminosulfanyl)benzoate?
methyl 2-(diethylaminosulfanyl)benzoate has a molecular weight of 239.34 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(diethylaminosulfanyl)benzoate is sourced from PubChem (CID 101151358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).