[amino(benzhydrylsulfanyl)methylidene]azanium;azane;2-benzhydrylsulfanylacetic acid;2-benzhydrylsulfinylacetamide;2-benzhydrylsulfinylacetic acid;methyl 2-benzhydrylsulfinylacetate

C75H77N4O10S5+ — CID 158533207

IUPAC[amino(benzhydrylsulfanyl)methylidene]azanium;azane;2-benzhydrylsulfanylacetic acid;2-benzhydrylsulfinylacetamide;2-benzhydrylsulfinylacetic acid;methyl 2-benzhydrylsulfinylacetate
SMILESCOC(=O)CS(=O)C(c1ccccc1)c1ccccc1.N.NC(=O)CS(=O)C(c1ccccc1)c1ccccc1.NC(=[NH2+])SC(c1ccccc1)c1ccccc1.O=C(O)CS(=O)C(c1ccccc1)c1ccccc1.O=C(O)CSC(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H16O3S.C15H15NO2S.C15H14O3S.C15H14O2S.C14H14N2S.H3N/c1-19-15(17)12-20(18)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14;2*16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13;16-14(17)11-18-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13;15-14(16)17-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h2-11,16H,12H2,1H3;1-10,15H,11H2,(H2,16,17);1-10,15H,11H2,(H,16,17);1-10,15H,11H2,(H,16,17);1-10,13H,(H3,15,16);1H3/p+1
InChIKeyRJZDSTFKUKQXGW-UHFFFAOYSA-O
MW1354.79 g/mol
LogP12.66
Rot. Bonds23

About [amino(benzhydrylsulfanyl)methylidene]azanium;azane;2-benzhydrylsulfanylacetic acid;2-benzhydrylsulfinylacetamide;2-benzhydrylsulfinylacetic acid;methyl 2-benzhydrylsulfinylacetate

[amino(benzhydrylsulfanyl)methylidene]azanium;azane;2-benzhydrylsulfanylacetic acid;2-benzhydrylsulfinylacetamide;2-benzhydrylsulfinylacetic acid;methyl 2-benzhydrylsulfinylacetate (PubChem CID 158533207) has the molecular formula C75H77N4O10S5+ and a molecular weight of 1354.79 g/mol. Its IUPAC name is [amino(benzhydrylsulfanyl)methylidene]azanium;azane;2-benzhydrylsulfanylacetic acid;2-benzhydrylsulfinylacetamide;2-benzhydrylsulfinylacetic acid;methyl 2-benzhydrylsulfinylacetate.

Molecular Properties

Compound Name[amino(benzhydrylsulfanyl)methylidene]azanium;azane;2-benzhydrylsulfanylacetic acid;2-benzhydrylsulfinylacetamide;2-benzhydrylsulfinylacetic acid;methyl 2-benzhydrylsulfinylacetate
PubChem CID158533207
Molecular FormulaC75H77N4O10S5+
Molecular Weight1354.79 g/mol
Exact Mass1353.42
IUPAC Name[amino(benzhydrylsulfanyl)methylidene]azanium;azane;2-benzhydrylsulfanylacetic acid;2-benzhydrylsulfinylacetamide;2-benzhydrylsulfinylacetic acid;methyl 2-benzhydrylsulfinylacetate
SMILESCOC(=O)CS(=O)C(c1ccccc1)c1ccccc1.N.NC(=O)CS(=O)C(c1ccccc1)c1ccccc1.NC(=[NH2+])SC(c1ccccc1)c1ccccc1.O=C(O)CS(=O)C(c1ccccc1)c1ccccc1.O=C(O)CSC(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H16O3S.C15H15NO2S.C15H14O3S.C15H14O2S.C14H14N2S.H3N/c1-19-15(17)12-20(18)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14;2*16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13;16-14(17)11-18-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13;15-14(16)17-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h2-11,16H,12H2,1H3;1-10,15H,11H2,(H2,16,17);1-10,15H,11H2,(H,16,17);1-10,15H,11H2,(H,16,17);1-10,13H,(H3,15,16);1H3/p+1
InChIKeyRJZDSTFKUKQXGW-UHFFFAOYSA-O
XLogP12.66
TPSA281.81 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001354.79
LogP ≤ 512.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [amino(benzhydrylsulfanyl)methylidene]azanium;azane;2-benzhydrylsulfanylacetic acid;2-benzhydrylsulfinylacetamide;2-benzhydrylsulfinylacetic acid;methyl 2-benzhydrylsulfinylacetate?
The IUPAC name of [amino(benzhydrylsulfanyl)methylidene]azanium;azane;2-benzhydrylsulfanylacetic acid;2-benzhydrylsulfinylacetamide;2-benzhydrylsulfinylacetic acid;methyl 2-benzhydrylsulfinylacetate (CID 158533207) is [amino(benzhydrylsulfanyl)methylidene]azanium;azane;2-benzhydrylsulfanylacetic acid;2-benzhydrylsulfinylacetamide;2-benzhydrylsulfinylacetic acid;methyl 2-benzhydrylsulfinylacetate.
What is the SMILES notation for [amino(benzhydrylsulfanyl)methylidene]azanium;azane;2-benzhydrylsulfanylacetic acid;2-benzhydrylsulfinylacetamide;2-benzhydrylsulfinylacetic acid;methyl 2-benzhydrylsulfinylacetate?
The canonical SMILES for [amino(benzhydrylsulfanyl)methylidene]azanium;azane;2-benzhydrylsulfanylacetic acid;2-benzhydrylsulfinylacetamide;2-benzhydrylsulfinylacetic acid;methyl 2-benzhydrylsulfinylacetate is COC(=O)CS(=O)C(c1ccccc1)c1ccccc1.N.NC(=O)CS(=O)C(c1ccccc1)c1ccccc1.NC(=[NH2+])SC(c1ccccc1)c1ccccc1.O=C(O)CS(=O)C(c1ccccc1)c1ccccc1.O=C(O)CSC(c1ccccc1)c1ccccc1.
What is the InChIKey of [amino(benzhydrylsulfanyl)methylidene]azanium;azane;2-benzhydrylsulfanylacetic acid;2-benzhydrylsulfinylacetamide;2-benzhydrylsulfinylacetic acid;methyl 2-benzhydrylsulfinylacetate?
The InChIKey is RJZDSTFKUKQXGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16O3S.C15H15NO2S.C15H14O3S.C15H14O2S.C14H14N2S.H3N/c1-19-15(17)12-20(18)16(13-8-4-2-5-9-13)14-10-6-3-7-11-14;2*16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13;16-14(17)11-18-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13;15-14(16)17-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h2-11,16H,12H2,1H3;1-10,15H,11H2,(H2,16,17);1-10,15H,11H2,(H,16,17);1-10,15H,11H2,(H,16,17);1-10,13H,(H3,15,16);1H3/p+1.
What are the key properties of [amino(benzhydrylsulfanyl)methylidene]azanium;azane;2-benzhydrylsulfanylacetic acid;2-benzhydrylsulfinylacetamide;2-benzhydrylsulfinylacetic acid;methyl 2-benzhydrylsulfinylacetate?
[amino(benzhydrylsulfanyl)methylidene]azanium;azane;2-benzhydrylsulfanylacetic acid;2-benzhydrylsulfinylacetamide;2-benzhydrylsulfinylacetic acid;methyl 2-benzhydrylsulfinylacetate has a molecular weight of 1354.79 g/mol, XLogP of 12.66, 23 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [amino(benzhydrylsulfanyl)methylidene]azanium;azane;2-benzhydrylsulfanylacetic acid;2-benzhydrylsulfinylacetamide;2-benzhydrylsulfinylacetic acid;methyl 2-benzhydrylsulfinylacetate is sourced from PubChem (CID 158533207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).