2-[3-[4-[2-(carboxymethylsulfanyl)ethylsulfanylmethyl]phenyl]sulfanylpropylsulfanyl]acetic acid

C16H22O4S4 — CID 59449623

IUPAC2-[3-[4-[2-(carboxymethylsulfanyl)ethylsulfanylmethyl]phenyl]sulfanylpropylsulfanyl]acetic acid
SMILESO=C(O)CSCCCSc1ccc(CSCCSCC(=O)O)cc1
InChIInChI=1S/C16H22O4S4/c17-15(18)11-21-6-1-7-24-14-4-2-13(3-5-14)10-22-8-9-23-12-16(19)20/h2-5H,1,6-12H2,(H,17,18)(H,19,20)
InChIKeyUHWHASWLLJSBHP-UHFFFAOYSA-N
MW406.62 g/mol
LogP4.04
Rot. Bonds14

About 2-[3-[4-[2-(carboxymethylsulfanyl)ethylsulfanylmethyl]phenyl]sulfanylpropylsulfanyl]acetic acid

2-[3-[4-[2-(carboxymethylsulfanyl)ethylsulfanylmethyl]phenyl]sulfanylpropylsulfanyl]acetic acid (PubChem CID 59449623) has the molecular formula C16H22O4S4 and a molecular weight of 406.62 g/mol. Its IUPAC name is 2-[3-[4-[2-(carboxymethylsulfanyl)ethylsulfanylmethyl]phenyl]sulfanylpropylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[2-(carboxymethylsulfanyl)ethylsulfanylmethyl]phenyl]sulfanylpropylsulfanyl]acetic acid
PubChem CID59449623
Molecular FormulaC16H22O4S4
Molecular Weight406.62 g/mol
Exact Mass406.04
IUPAC Name2-[3-[4-[2-(carboxymethylsulfanyl)ethylsulfanylmethyl]phenyl]sulfanylpropylsulfanyl]acetic acid
SMILESO=C(O)CSCCCSc1ccc(CSCCSCC(=O)O)cc1
InChIInChI=1S/C16H22O4S4/c17-15(18)11-21-6-1-7-24-14-4-2-13(3-5-14)10-22-8-9-23-12-16(19)20/h2-5H,1,6-12H2,(H,17,18)(H,19,20)
InChIKeyUHWHASWLLJSBHP-UHFFFAOYSA-N
XLogP4.04
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.62
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-phenylsulfanylethylsulfanyl)acetic acid
CID 61031331
2-[2-(4-methylphenyl)sulfanylethylsulfanyl]acetic acid
CID 43237599
4-benzylsulfanylbutylsulfanylbenzene
CID 10803322
2-[3-[3-[3-(carboxymethylsulfanyl)propylsulfanyl]propylsulfanyl]propylsulfanyl]acetic acid;rhodium-105(3+)
CID 10457749
4-benzylsulfanylbutanoic acid
CID 22388924
2-[(4-phenylphenyl)methylsulfanyl]acetic acid
CID 22156882
3-benzylsulfanylpropylsulfanylmethylbenzene
CID 13214429
2-[3-(3,4-dihydroxyphenyl)propylsulfanyl]acetic acid
CID 163273899
2-(4-icosylsulfanylphenyl)acetic acid
CID 139754603
2-[4-(3-methoxypropylsulfanyl)phenyl]acetic acid
CID 64928366
3-[3-(3-benzylsulfanylpropylsulfanyl)propylsulfanyl]propylsulfanylmethylbenzene
CID 15805005
4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid
CID 101056117

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-(carboxymethylsulfanyl)ethylsulfanylmethyl]phenyl]sulfanylpropylsulfanyl]acetic acid?
The IUPAC name of 2-[3-[4-[2-(carboxymethylsulfanyl)ethylsulfanylmethyl]phenyl]sulfanylpropylsulfanyl]acetic acid (CID 59449623) is 2-[3-[4-[2-(carboxymethylsulfanyl)ethylsulfanylmethyl]phenyl]sulfanylpropylsulfanyl]acetic acid.
What is the SMILES notation for 2-[3-[4-[2-(carboxymethylsulfanyl)ethylsulfanylmethyl]phenyl]sulfanylpropylsulfanyl]acetic acid?
The canonical SMILES for 2-[3-[4-[2-(carboxymethylsulfanyl)ethylsulfanylmethyl]phenyl]sulfanylpropylsulfanyl]acetic acid is O=C(O)CSCCCSc1ccc(CSCCSCC(=O)O)cc1.
What is the InChIKey of 2-[3-[4-[2-(carboxymethylsulfanyl)ethylsulfanylmethyl]phenyl]sulfanylpropylsulfanyl]acetic acid?
The InChIKey is UHWHASWLLJSBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4S4/c17-15(18)11-21-6-1-7-24-14-4-2-13(3-5-14)10-22-8-9-23-12-16(19)20/h2-5H,1,6-12H2,(H,17,18)(H,19,20).
What are the key properties of 2-[3-[4-[2-(carboxymethylsulfanyl)ethylsulfanylmethyl]phenyl]sulfanylpropylsulfanyl]acetic acid?
2-[3-[4-[2-(carboxymethylsulfanyl)ethylsulfanylmethyl]phenyl]sulfanylpropylsulfanyl]acetic acid has a molecular weight of 406.62 g/mol, XLogP of 4.04, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-(carboxymethylsulfanyl)ethylsulfanylmethyl]phenyl]sulfanylpropylsulfanyl]acetic acid is sourced from PubChem (CID 59449623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).