cis-(1R,3S)-3-tritylsulfanylcyclopentane-1-carboxylic acid

C25H24O2S — CID 21310557

IUPACcis-(1R,3S)-3-tritylsulfanylcyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C25H24O2S/c26-24(27)19-16-17-23(18-19)28-25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,19,23H,16-18H2,(H,26,27)/t19-,23+/m1/s1
InChIKeyAIAOPNAMCKEYCP-XXBNENTESA-N
MW388.53 g/mol
LogP5.97
Rot. Bonds6

About cis-(1R,3S)-3-tritylsulfanylcyclopentane-1-carboxylic acid

cis-(1R,3S)-3-tritylsulfanylcyclopentane-1-carboxylic acid (PubChem CID 21310557) has the molecular formula C25H24O2S and a molecular weight of 388.53 g/mol. Its IUPAC name is cis-(1R,3S)-3-tritylsulfanylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-tritylsulfanylcyclopentane-1-carboxylic acid
PubChem CID21310557
Molecular FormulaC25H24O2S
Molecular Weight388.53 g/mol
Exact Mass388.15
IUPAC Namecis-(1R,3S)-3-tritylsulfanylcyclopentane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C25H24O2S/c26-24(27)19-16-17-23(18-19)28-25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,19,23H,16-18H2,(H,26,27)/t19-,23+/m1/s1
InChIKeyAIAOPNAMCKEYCP-XXBNENTESA-N
XLogP5.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.53
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-tritylsulfanylcyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-tritylsulfanylcyclopentane-1-carboxylic acid (CID 21310557) is cis-(1R,3S)-3-tritylsulfanylcyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-tritylsulfanylcyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-tritylsulfanylcyclopentane-1-carboxylic acid is O=C(O)[C@@H]1CC[C@H](SC(c2ccccc2)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of cis-(1R,3S)-3-tritylsulfanylcyclopentane-1-carboxylic acid?
The InChIKey is AIAOPNAMCKEYCP-XXBNENTESA-N. The full InChI is InChI=1S/C25H24O2S/c26-24(27)19-16-17-23(18-19)28-25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,19,23H,16-18H2,(H,26,27)/t19-,23+/m1/s1.
What are the key properties of cis-(1R,3S)-3-tritylsulfanylcyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-tritylsulfanylcyclopentane-1-carboxylic acid has a molecular weight of 388.53 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-tritylsulfanylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 21310557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).