sodium 2-benzhydrylsulfanylacetate

C15H13NaO2S — CID 23709373

IUPACsodium 2-benzhydrylsulfanylacetate
SMILESO=C([O-])CSC(c1ccccc1)c1ccccc1.[Na+]
InChIInChI=1S/C15H14O2S.Na/c16-14(17)11-18-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13;/h1-10,15H,11H2,(H,16,17);/q;+1/p-1
InChIKeyTVJWZSWDEPQVDV-UHFFFAOYSA-M
MW280.32 g/mol
LogP-0.74
Rot. Bonds5

About sodium 2-benzhydrylsulfanylacetate

sodium 2-benzhydrylsulfanylacetate (PubChem CID 23709373) has the molecular formula C15H13NaO2S and a molecular weight of 280.32 g/mol. Its IUPAC name is sodium 2-benzhydrylsulfanylacetate.

Molecular Properties

Compound Namesodium 2-benzhydrylsulfanylacetate
PubChem CID23709373
Molecular FormulaC15H13NaO2S
Molecular Weight280.32 g/mol
Exact Mass280.05
IUPAC Namesodium 2-benzhydrylsulfanylacetate
SMILESO=C([O-])CSC(c1ccccc1)c1ccccc1.[Na+]
InChIInChI=1S/C15H14O2S.Na/c16-14(17)11-18-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13;/h1-10,15H,11H2,(H,16,17);/q;+1/p-1
InChIKeyTVJWZSWDEPQVDV-UHFFFAOYSA-M
XLogP-0.74
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-hydroxyphenyl)-phenylmethyl]sulfanylpropan-2-one
CID 142273294
N-acetyl-2-benzhydrylsulfanylacetamide
CID 23347852
2-benzhydrylsulfanylethanethioamide
CID 118871449
ethane;1-[(4-hydroxyphenyl)-phenylmethyl]sulfanylpropan-2-one
CID 142273293
potassium 2-phenylsulfanylacetate
CID 23690750
2-[[2-[[2-[(2-benzhydrylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetic acid
CID 10693882
2-benzhydrylsulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 112777132
2-benzhydrylsulfanyl-1-morpholin-4-ylethanone
CID 4089685
sodium 3-amino-3-phenylpropanoate
CID 67838286
2-benzhydrylsulfanyl-N-(2-fluorophenyl)acetamide
CID 18272928
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N,N-dimethylacetamide
CID 112777252
(4-methoxyphenyl) 2-benzhydrylsulfanylacetate
CID 18286545

Frequently Asked Questions

What is the IUPAC name of sodium 2-benzhydrylsulfanylacetate?
The IUPAC name of sodium 2-benzhydrylsulfanylacetate (CID 23709373) is sodium 2-benzhydrylsulfanylacetate.
What is the SMILES notation for sodium 2-benzhydrylsulfanylacetate?
The canonical SMILES for sodium 2-benzhydrylsulfanylacetate is O=C([O-])CSC(c1ccccc1)c1ccccc1.[Na+].
What is the InChIKey of sodium 2-benzhydrylsulfanylacetate?
The InChIKey is TVJWZSWDEPQVDV-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14O2S.Na/c16-14(17)11-18-15(12-7-3-1-4-8-12)13-9-5-2-6-10-13;/h1-10,15H,11H2,(H,16,17);/q;+1/p-1.
What are the key properties of sodium 2-benzhydrylsulfanylacetate?
sodium 2-benzhydrylsulfanylacetate has a molecular weight of 280.32 g/mol, XLogP of -0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-benzhydrylsulfanylacetate is sourced from PubChem (CID 23709373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).