methyl 2-carbonisothiocyanatidoylbenzoate

C10H7NO3S — CID 13428298

IUPACmethyl 2-carbonisothiocyanatidoylbenzoate
SMILESCOC(=O)c1ccccc1C(=O)N=C=S
InChIInChI=1S/C10H7NO3S/c1-14-10(13)8-5-3-2-4-7(8)9(12)11-6-15/h2-5H,1H3
InChIKeyUTIPVFTXKBAFEQ-UHFFFAOYSA-N
MW221.24 g/mol
LogP1.72
Rot. Bonds2

About methyl 2-carbonisothiocyanatidoylbenzoate

methyl 2-carbonisothiocyanatidoylbenzoate (PubChem CID 13428298) has the molecular formula C10H7NO3S and a molecular weight of 221.24 g/mol. Its IUPAC name is methyl 2-carbonisothiocyanatidoylbenzoate.

Molecular Properties

Compound Namemethyl 2-carbonisothiocyanatidoylbenzoate
PubChem CID13428298
Molecular FormulaC10H7NO3S
Molecular Weight221.24 g/mol
Exact Mass221.01
IUPAC Namemethyl 2-carbonisothiocyanatidoylbenzoate
SMILESCOC(=O)c1ccccc1C(=O)N=C=S
InChIInChI=1S/C10H7NO3S/c1-14-10(13)8-5-3-2-4-7(8)9(12)11-6-15/h2-5H,1H3
InChIKeyUTIPVFTXKBAFEQ-UHFFFAOYSA-N
XLogP1.72
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
ethane;methyl 2-methoxybenzoate
CID 178037044
methyl 2-(C-chloro-N-hydroxycarbonimidoyl)benzoate
CID 71367271
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844
sodium;hydride;methyl 2-hydroxybenzoate
CID 173007756
methyl 2-phosphanylbenzoate
CID 156736008
methyl 2-(2,2-dibromo-1-methoxyethenyl)benzoate
CID 134891801
dimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol
CID 66751343
dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol
CID 70524314
methyl 2-(2-acetyloxy-2-methylpropanoyl)benzoate
CID 146010999
2-(3-methoxycarbonyl-2-sulfanylphenyl)acetic acid
CID 91874273

Frequently Asked Questions

What is the IUPAC name of methyl 2-carbonisothiocyanatidoylbenzoate?
The IUPAC name of methyl 2-carbonisothiocyanatidoylbenzoate (CID 13428298) is methyl 2-carbonisothiocyanatidoylbenzoate.
What is the SMILES notation for methyl 2-carbonisothiocyanatidoylbenzoate?
The canonical SMILES for methyl 2-carbonisothiocyanatidoylbenzoate is COC(=O)c1ccccc1C(=O)N=C=S.
What is the InChIKey of methyl 2-carbonisothiocyanatidoylbenzoate?
The InChIKey is UTIPVFTXKBAFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO3S/c1-14-10(13)8-5-3-2-4-7(8)9(12)11-6-15/h2-5H,1H3.
What are the key properties of methyl 2-carbonisothiocyanatidoylbenzoate?
methyl 2-carbonisothiocyanatidoylbenzoate has a molecular weight of 221.24 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-carbonisothiocyanatidoylbenzoate is sourced from PubChem (CID 13428298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).