2-(2-phenylsulfanylethylsulfanyl)acetic acid

C10H12O2S2 — CID 61031331

IUPAC2-(2-phenylsulfanylethylsulfanyl)acetic acid
SMILESO=C(O)CSCCSc1ccccc1
InChIInChI=1S/C10H12O2S2/c11-10(12)8-13-6-7-14-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12)
InChIKeyIDXTXRPPZMIRCM-UHFFFAOYSA-N
MW228.34 g/mol
LogP2.60
Rot. Bonds6

About 2-(2-phenylsulfanylethylsulfanyl)acetic acid

2-(2-phenylsulfanylethylsulfanyl)acetic acid (PubChem CID 61031331) has the molecular formula C10H12O2S2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 2-(2-phenylsulfanylethylsulfanyl)acetic acid.

Molecular Properties

Compound Name2-(2-phenylsulfanylethylsulfanyl)acetic acid
PubChem CID61031331
Molecular FormulaC10H12O2S2
Molecular Weight228.34 g/mol
Exact Mass228.03
IUPAC Name2-(2-phenylsulfanylethylsulfanyl)acetic acid
SMILESO=C(O)CSCCSc1ccccc1
InChIInChI=1S/C10H12O2S2/c11-10(12)8-13-6-7-14-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12)
InChIKeyIDXTXRPPZMIRCM-UHFFFAOYSA-N
XLogP2.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-methylphenyl)sulfanylethylsulfanyl]acetic acid
CID 43237599
(2S)-2-amino-3-(2-phenylsulfanylethylsulfanyl)propanoic acid
CID 107773078
2-[3-[4-[2-(carboxymethylsulfanyl)ethylsulfanylmethyl]phenyl]sulfanylpropylsulfanyl]acetic acid
CID 59449623
1,5-bis(phenylsulfanyl)pentan-3-one
CID 14244732
2-[2-[2-(2-phenylsulfanylethylsulfanyl)ethoxy]ethylsulfanyl]ethylsulfanylbenzene
CID 100985455
11-phenylsulfanylundecanoic acid
CID 4109674
2-phenylsulfanylethyl hydrogen carbonate
CID 54537895
2-(3-hydroxypropylsulfanyl)-N-(2-phenylsulfanylethyl)acetamide
CID 66126582
2-[2-(2-fluorophenyl)ethylsulfanyl]acetic acid
CID 82158540
potassium 2-phenylsulfanylacetate
CID 23690750
benzoic acid;2-phenylsulfanylethanol
CID 71357973
2-(3-aminopropylsulfanyl)-N-(2-phenylsulfanylethyl)acetamide
CID 66217319

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylsulfanylethylsulfanyl)acetic acid?
The IUPAC name of 2-(2-phenylsulfanylethylsulfanyl)acetic acid (CID 61031331) is 2-(2-phenylsulfanylethylsulfanyl)acetic acid.
What is the SMILES notation for 2-(2-phenylsulfanylethylsulfanyl)acetic acid?
The canonical SMILES for 2-(2-phenylsulfanylethylsulfanyl)acetic acid is O=C(O)CSCCSc1ccccc1.
What is the InChIKey of 2-(2-phenylsulfanylethylsulfanyl)acetic acid?
The InChIKey is IDXTXRPPZMIRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2S2/c11-10(12)8-13-6-7-14-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12).
What are the key properties of 2-(2-phenylsulfanylethylsulfanyl)acetic acid?
2-(2-phenylsulfanylethylsulfanyl)acetic acid has a molecular weight of 228.34 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylsulfanylethylsulfanyl)acetic acid is sourced from PubChem (CID 61031331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).