2-[carboxymethylsulfanyl(thiophen-2-yl)methyl]sulfanylacetic acid

C9H10O4S3 — CID 2796494

IUPAC2-[carboxymethylsulfanyl(thiophen-2-yl)methyl]sulfanylacetic acid
SMILESO=C(O)CSC(SCC(=O)O)c1cccs1
InChIInChI=1S/C9H10O4S3/c10-7(11)4-15-9(16-5-8(12)13)6-2-1-3-14-6/h1-3,9H,4-5H2,(H,10,11)(H,12,13)
InChIKeyOOHRNZKFCMVLGS-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.38
Rot. Bonds7

About 2-[carboxymethylsulfanyl(thiophen-2-yl)methyl]sulfanylacetic acid

2-[carboxymethylsulfanyl(thiophen-2-yl)methyl]sulfanylacetic acid (PubChem CID 2796494) has the molecular formula C9H10O4S3 and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-[carboxymethylsulfanyl(thiophen-2-yl)methyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[carboxymethylsulfanyl(thiophen-2-yl)methyl]sulfanylacetic acid
PubChem CID2796494
Molecular FormulaC9H10O4S3
Molecular Weight278.38 g/mol
Exact Mass277.97
IUPAC Name2-[carboxymethylsulfanyl(thiophen-2-yl)methyl]sulfanylacetic acid
SMILESO=C(O)CSC(SCC(=O)O)c1cccs1
InChIInChI=1S/C9H10O4S3/c10-7(11)4-15-9(16-5-8(12)13)6-2-1-3-14-6/h1-3,9H,4-5H2,(H,10,11)(H,12,13)
InChIKeyOOHRNZKFCMVLGS-UHFFFAOYSA-N
XLogP2.38
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethylsulfanyl(thiophen-2-yl)methyl]sulfanylacetic acid?
The IUPAC name of 2-[carboxymethylsulfanyl(thiophen-2-yl)methyl]sulfanylacetic acid (CID 2796494) is 2-[carboxymethylsulfanyl(thiophen-2-yl)methyl]sulfanylacetic acid.
What is the SMILES notation for 2-[carboxymethylsulfanyl(thiophen-2-yl)methyl]sulfanylacetic acid?
The canonical SMILES for 2-[carboxymethylsulfanyl(thiophen-2-yl)methyl]sulfanylacetic acid is O=C(O)CSC(SCC(=O)O)c1cccs1.
What is the InChIKey of 2-[carboxymethylsulfanyl(thiophen-2-yl)methyl]sulfanylacetic acid?
The InChIKey is OOHRNZKFCMVLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S3/c10-7(11)4-15-9(16-5-8(12)13)6-2-1-3-14-6/h1-3,9H,4-5H2,(H,10,11)(H,12,13).
What are the key properties of 2-[carboxymethylsulfanyl(thiophen-2-yl)methyl]sulfanylacetic acid?
2-[carboxymethylsulfanyl(thiophen-2-yl)methyl]sulfanylacetic acid has a molecular weight of 278.38 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethylsulfanyl(thiophen-2-yl)methyl]sulfanylacetic acid is sourced from PubChem (CID 2796494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).