ethane;methyl 2-(dimethylcarbamothioyloxy)benzoate

C13H19NO3S — CID 142024449

IUPACethane;methyl 2-(dimethylcarbamothioyloxy)benzoate
SMILESCC.COC(=O)c1ccccc1OC(=S)N(C)C
InChIInChI=1S/C11H13NO3S.C2H6/c1-12(2)11(16)15-9-7-5-4-6-8(9)10(13)14-3;1-2/h4-7H,1-3H3;1-2H3
InChIKeyXJFMTSATUOXXRQ-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.72
Rot. Bonds2

About ethane;methyl 2-(dimethylcarbamothioyloxy)benzoate

ethane;methyl 2-(dimethylcarbamothioyloxy)benzoate (PubChem CID 142024449) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is ethane;methyl 2-(dimethylcarbamothioyloxy)benzoate.

Molecular Properties

Compound Nameethane;methyl 2-(dimethylcarbamothioyloxy)benzoate
PubChem CID142024449
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Nameethane;methyl 2-(dimethylcarbamothioyloxy)benzoate
SMILESCC.COC(=O)c1ccccc1OC(=S)N(C)C
InChIInChI=1S/C11H13NO3S.C2H6/c1-12(2)11(16)15-9-7-5-4-6-8(9)10(13)14-3;1-2/h4-7H,1-3H3;1-2H3
InChIKeyXJFMTSATUOXXRQ-UHFFFAOYSA-N
XLogP2.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.72
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

ethane;methyl 2-methoxybenzoate
CID 178037044
methyl 2-(2,2,2-trideuterioacetyl)oxybenzoate
CID 165349199
methyl 2-(2-hydroxyphenoxy)carbonyloxybenzoate
CID 69027946
N,N-diethylethanamine;(2-methoxycarbonylphenyl) 2-hydroxybenzoate
CID 69490317
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-ethenoxybenzoate
CID 66368826
methyl 2-(2-chloropropanoyloxy)benzoate
CID 151617516
methyl 2-butanoyloxybenzoate
CID 836876
methyl 3-(dimethylcarbamothioyloxy)thiophene-2-carboxylate
CID 54043657
methyl 2-[4-(bromomethyl)benzoyl]oxybenzoate
CID 42631900
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-[4-(dimethylsulfamoyl)benzoyl]oxybenzoate
CID 17391310

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-(dimethylcarbamothioyloxy)benzoate?
The IUPAC name of ethane;methyl 2-(dimethylcarbamothioyloxy)benzoate (CID 142024449) is ethane;methyl 2-(dimethylcarbamothioyloxy)benzoate.
What is the SMILES notation for ethane;methyl 2-(dimethylcarbamothioyloxy)benzoate?
The canonical SMILES for ethane;methyl 2-(dimethylcarbamothioyloxy)benzoate is CC.COC(=O)c1ccccc1OC(=S)N(C)C.
What is the InChIKey of ethane;methyl 2-(dimethylcarbamothioyloxy)benzoate?
The InChIKey is XJFMTSATUOXXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S.C2H6/c1-12(2)11(16)15-9-7-5-4-6-8(9)10(13)14-3;1-2/h4-7H,1-3H3;1-2H3.
What are the key properties of ethane;methyl 2-(dimethylcarbamothioyloxy)benzoate?
ethane;methyl 2-(dimethylcarbamothioyloxy)benzoate has a molecular weight of 269.37 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-(dimethylcarbamothioyloxy)benzoate is sourced from PubChem (CID 142024449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).