benzhydrylbenzene;2-sulfanylacetic acid

C21H20O2S — CID 87429481

IUPACbenzhydrylbenzene;2-sulfanylacetic acid
SMILESO=C(O)CS.c1ccc(C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H16.C2H4O2S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3-2(4)1-5/h1-15,19H;5H,1H2,(H,3,4)
InChIKeyWEMHMKANXXHOFE-UHFFFAOYSA-N
MW336.46 g/mol
LogP4.87
Rot. Bonds4

About benzhydrylbenzene;2-sulfanylacetic acid

benzhydrylbenzene;2-sulfanylacetic acid (PubChem CID 87429481) has the molecular formula C21H20O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is benzhydrylbenzene;2-sulfanylacetic acid.

Molecular Properties

Compound Namebenzhydrylbenzene;2-sulfanylacetic acid
PubChem CID87429481
Molecular FormulaC21H20O2S
Molecular Weight336.46 g/mol
Exact Mass336.12
IUPAC Namebenzhydrylbenzene;2-sulfanylacetic acid
SMILESO=C(O)CS.c1ccc(C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H16.C2H4O2S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3-2(4)1-5/h1-15,19H;5H,1H2,(H,3,4)
InChIKeyWEMHMKANXXHOFE-UHFFFAOYSA-N
XLogP4.87
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-oxo-3-phenyl-5-sulfanylpentanoic acid
CID 57219313
lithium benzhydrylbenzene
CID 18381038
azane;benzhydrylbenzene
CID 70581647
N-[(1R)-1-phenylethyl]-2-sulfanylacetamide
CID 130013972
benzhydrylbenzene triisocyanate
CID 21225664
benzhydrylbenzene;isocyanic acid
CID 172798878
2-sulfanylacetic acid;hydrochloride
CID 87316601
cobalt;2-sulfanylacetic acid
CID 88801503
ethane-1,2-diol;bis(3-phenyl-3-sulfanylpropanoic acid)
CID 87208179
benzhydrylbenzene hexatetrafluoroborate
CID 173334521
3-chloro-3-phenylpropanoic acid
CID 22742526
2-phenylbutanedioic acid
CID 161009404

Frequently Asked Questions

What is the IUPAC name of benzhydrylbenzene;2-sulfanylacetic acid?
The IUPAC name of benzhydrylbenzene;2-sulfanylacetic acid (CID 87429481) is benzhydrylbenzene;2-sulfanylacetic acid.
What is the SMILES notation for benzhydrylbenzene;2-sulfanylacetic acid?
The canonical SMILES for benzhydrylbenzene;2-sulfanylacetic acid is O=C(O)CS.c1ccc(C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzhydrylbenzene;2-sulfanylacetic acid?
The InChIKey is WEMHMKANXXHOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16.C2H4O2S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3-2(4)1-5/h1-15,19H;5H,1H2,(H,3,4).
What are the key properties of benzhydrylbenzene;2-sulfanylacetic acid?
benzhydrylbenzene;2-sulfanylacetic acid has a molecular weight of 336.46 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylbenzene;2-sulfanylacetic acid is sourced from PubChem (CID 87429481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).