methyl 3-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate

C11H10F2N2O2S — CID 115508213

IUPACmethyl 3-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate
SMILESCOC(=O)CCn1c(=S)[nH]c2c(F)cc(F)cc21
InChIInChI=1S/C11H10F2N2O2S/c1-17-9(16)2-3-15-8-5-6(12)4-7(13)10(8)14-11(15)18/h4-5H,2-3H2,1H3,(H,14,18)
InChIKeyACWIECKZJYQHCN-UHFFFAOYSA-N
MW272.28 g/mol
LogP2.54
Rot. Bonds3

About methyl 3-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate

methyl 3-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate (PubChem CID 115508213) has the molecular formula C11H10F2N2O2S and a molecular weight of 272.28 g/mol. Its IUPAC name is methyl 3-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate
PubChem CID115508213
Molecular FormulaC11H10F2N2O2S
Molecular Weight272.28 g/mol
Exact Mass272.04
IUPAC Namemethyl 3-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate
SMILESCOC(=O)CCn1c(=S)[nH]c2c(F)cc(F)cc21
InChIInChI=1S/C11H10F2N2O2S/c1-17-9(16)2-3-15-8-5-6(12)4-7(13)10(8)14-11(15)18/h4-5H,2-3H2,1H3,(H,14,18)
InChIKeyACWIECKZJYQHCN-UHFFFAOYSA-N
XLogP2.54
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,7-difluoro-3-[(1-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 114101026
3-[(3-ethylthiophen-2-yl)methyl]-5,7-difluoro-1H-benzimidazole-2-thione
CID 115508474
5,7-difluoro-3-(2-prop-2-enylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431371
5,7-difluoro-3-[(5-methylfuran-2-yl)methyl]-1H-benzimidazole-2-thione
CID 115508350
5,7-difluoro-3-[(3-fluorophenyl)methyl]-1H-benzimidazole-2-thione
CID 115508093
methyl 4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
CID 83417923
2-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide
CID 115508222
5,7-difluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 113325591
5,7-difluoro-3-(1-methoxypentan-2-yl)-1H-benzimidazole-2-thione
CID 115508416
methyl 3-(4-tert-butyl-2-sulfanylidene-1H-imidazol-3-yl)propanoate
CID 81334592
ethyl 4-(6-bromo-5-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
CID 116737759
methyl 2-(2,4,6-trifluorophenyl)acetate
CID 66608247

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate?
The IUPAC name of methyl 3-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate (CID 115508213) is methyl 3-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate.
What is the SMILES notation for methyl 3-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate?
The canonical SMILES for methyl 3-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate is COC(=O)CCn1c(=S)[nH]c2c(F)cc(F)cc21.
What is the InChIKey of methyl 3-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate?
The InChIKey is ACWIECKZJYQHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2O2S/c1-17-9(16)2-3-15-8-5-6(12)4-7(13)10(8)14-11(15)18/h4-5H,2-3H2,1H3,(H,14,18).
What are the key properties of methyl 3-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate?
methyl 3-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate has a molecular weight of 272.28 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)propanoate is sourced from PubChem (CID 115508213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).