2-[4-[4-(carboxymethylsulfanyl)butoxy]butylsulfanyl]acetic acid

C12H22O5S2 — CID 155771069

IUPAC2-[4-[4-(carboxymethylsulfanyl)butoxy]butylsulfanyl]acetic acid
SMILESO=C(O)CSCCCCOCCCCSCC(=O)O
InChIInChI=1S/C12H22O5S2/c13-11(14)9-18-7-3-1-5-17-6-2-4-8-19-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)
InChIKeyDWEIELRLCFOYRZ-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.20
Rot. Bonds14

About 2-[4-[4-(carboxymethylsulfanyl)butoxy]butylsulfanyl]acetic acid

2-[4-[4-(carboxymethylsulfanyl)butoxy]butylsulfanyl]acetic acid (PubChem CID 155771069) has the molecular formula C12H22O5S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-[4-[4-(carboxymethylsulfanyl)butoxy]butylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(carboxymethylsulfanyl)butoxy]butylsulfanyl]acetic acid
PubChem CID155771069
Molecular FormulaC12H22O5S2
Molecular Weight310.44 g/mol
Exact Mass310.09
IUPAC Name2-[4-[4-(carboxymethylsulfanyl)butoxy]butylsulfanyl]acetic acid
SMILESO=C(O)CSCCCCOCCCCSCC(=O)O
InChIInChI=1S/C12H22O5S2/c13-11(14)9-18-7-3-1-5-17-6-2-4-8-19-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)
InChIKeyDWEIELRLCFOYRZ-UHFFFAOYSA-N
XLogP2.20
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxybutylsulfanyl)acetic acid
CID 104646818
2-[3-[3-[3-(carboxymethylsulfanyl)propylsulfanyl]propylsulfanyl]propylsulfanyl]acetic acid;rhodium-105(3+)
CID 10457749
2-(6-octylsulfanylhexylsulfanyl)acetic acid
CID 102095686
sodium;hydride;2-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]pentylsulfanyl]acetic acid
CID 173167574
2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butylsulfanyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 123495249
2-[3-(4-chlorophenoxy)propylsulfanyl]acetic acid
CID 43242208
2-[(Z)-octadec-9-enyl]sulfanylacetic acid
CID 158077837
2-[2-(3-butoxypropylamino)-2-oxoethyl]sulfanylacetic acid
CID 104588449
2-[4-(methylamino)-4-oxobutyl]sulfanylacetic acid
CID 63892860
8-(3-carboxypropoxy)octanoic acid
CID 154155651
2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(carboxymethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetic acid
CID 10676376
2-[2-(oxan-2-yloxy)ethylsulfanyl]acetic acid
CID 61369469

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(carboxymethylsulfanyl)butoxy]butylsulfanyl]acetic acid?
The IUPAC name of 2-[4-[4-(carboxymethylsulfanyl)butoxy]butylsulfanyl]acetic acid (CID 155771069) is 2-[4-[4-(carboxymethylsulfanyl)butoxy]butylsulfanyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(carboxymethylsulfanyl)butoxy]butylsulfanyl]acetic acid?
The canonical SMILES for 2-[4-[4-(carboxymethylsulfanyl)butoxy]butylsulfanyl]acetic acid is O=C(O)CSCCCCOCCCCSCC(=O)O.
What is the InChIKey of 2-[4-[4-(carboxymethylsulfanyl)butoxy]butylsulfanyl]acetic acid?
The InChIKey is DWEIELRLCFOYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5S2/c13-11(14)9-18-7-3-1-5-17-6-2-4-8-19-10-12(15)16/h1-10H2,(H,13,14)(H,15,16).
What are the key properties of 2-[4-[4-(carboxymethylsulfanyl)butoxy]butylsulfanyl]acetic acid?
2-[4-[4-(carboxymethylsulfanyl)butoxy]butylsulfanyl]acetic acid has a molecular weight of 310.44 g/mol, XLogP of 2.20, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(carboxymethylsulfanyl)butoxy]butylsulfanyl]acetic acid is sourced from PubChem (CID 155771069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).