2-[2-(benzyldisulfanyl)acetyl]sulfanylpropanoic acid

C12H14O3S3 — CID 141072785

IUPAC2-[2-(benzyldisulfanyl)acetyl]sulfanylpropanoic acid
SMILESCC(SC(=O)CSSCc1ccccc1)C(=O)O
InChIInChI=1S/C12H14O3S3/c1-9(12(14)15)18-11(13)8-17-16-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,15)
InChIKeyCYZPDLOTXJVULB-UHFFFAOYSA-N
MW302.44 g/mol
LogP3.30
Rot. Bonds7

About 2-[2-(benzyldisulfanyl)acetyl]sulfanylpropanoic acid

2-[2-(benzyldisulfanyl)acetyl]sulfanylpropanoic acid (PubChem CID 141072785) has the molecular formula C12H14O3S3 and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-[2-(benzyldisulfanyl)acetyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-(benzyldisulfanyl)acetyl]sulfanylpropanoic acid
PubChem CID141072785
Molecular FormulaC12H14O3S3
Molecular Weight302.44 g/mol
Exact Mass302.01
IUPAC Name2-[2-(benzyldisulfanyl)acetyl]sulfanylpropanoic acid
SMILESCC(SC(=O)CSSCc1ccccc1)C(=O)O
InChIInChI=1S/C12H14O3S3/c1-9(12(14)15)18-11(13)8-17-16-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,15)
InChIKeyCYZPDLOTXJVULB-UHFFFAOYSA-N
XLogP3.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(benzyldisulfanyl)methylbenzene;carbamic acid
CID 159723781
2-(4-phenylbutylsulfanyl)propanoic acid
CID 114332941
2-acetamido-3-(benzyldisulfanyl)propanoic acid
CID 175403676
2-[(2-benzylsulfanylacetyl)amino]-3-methylbutanoic acid
CID 43091556
(2R)-2-acetamido-3-(benzyltrisulfanyl)propanoic acid
CID 88914982
2-(2-benzylsulfanylethylamino)propanoic acid
CID 46706960
(2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid
CID 69474114
2-[4-(benzylsulfanylmethyl)phenyl]propanoic acid
CID 105345065
(2R)-2-benzylsulfanylpropanehydrazide
CID 28840047
(2R)-2-benzylsulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 92662149
2-benzylsulfanyl-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 51107986
(benzyltetrasulfanyl)methylbenzene;ethane
CID 143979084

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzyldisulfanyl)acetyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-(benzyldisulfanyl)acetyl]sulfanylpropanoic acid (CID 141072785) is 2-[2-(benzyldisulfanyl)acetyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-(benzyldisulfanyl)acetyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-(benzyldisulfanyl)acetyl]sulfanylpropanoic acid is CC(SC(=O)CSSCc1ccccc1)C(=O)O.
What is the InChIKey of 2-[2-(benzyldisulfanyl)acetyl]sulfanylpropanoic acid?
The InChIKey is CYZPDLOTXJVULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S3/c1-9(12(14)15)18-11(13)8-17-16-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,15).
What are the key properties of 2-[2-(benzyldisulfanyl)acetyl]sulfanylpropanoic acid?
2-[2-(benzyldisulfanyl)acetyl]sulfanylpropanoic acid has a molecular weight of 302.44 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzyldisulfanyl)acetyl]sulfanylpropanoic acid is sourced from PubChem (CID 141072785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).