CID 58883777

C5H11O4S3 — CID 58883777

IUPAC—
SMILESO=S(=O)(O)CCOCC(S)[CH]S
InChIInChI=1S/C5H11O4S3/c6-12(7,8)2-1-9-3-5(11)4-10/h4-5,10-11H,1-3H2,(H,6,7,8)
InChIKeyFLBIDXAGNAFUFR-UHFFFAOYSA-N
MW231.34 g/mol
LogP0.28
Rot. Bonds6

About CID 58883777

CID 58883777 (PubChem CID 58883777) has the molecular formula C5H11O4S3 and a molecular weight of 231.34 g/mol.

Molecular Properties

Compound NameCID 58883777
PubChem CID58883777
Molecular FormulaC5H11O4S3
Molecular Weight231.34 g/mol
Exact Mass230.98
IUPAC Name—
SMILESO=S(=O)(O)CCOCC(S)[CH]S
InChIInChI=1S/C5H11O4S3/c6-12(7,8)2-1-9-3-5(11)4-10/h4-5,10-11H,1-3H2,(H,6,7,8)
InChIKeyFLBIDXAGNAFUFR-UHFFFAOYSA-N
XLogP0.28
TPSA63.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-(1-hydroxyethoxy)ethoxy]ethoxy]ethanesulfonic acid
CID 19077305
2-(2-methylprop-1-enoxy)ethanesulfonic acid
CID 150211651
sodium;hydride;2-(2-sulfanylpropanoyloxy)ethanesulfonic acid
CID 173051395
2-(2-methoxyethoxy)ethanesulfonic acid;prop-1-ene
CID 157374719
2-[2-(4-hydroxybutoxy)ethoxy]ethanesulfonic acid
CID 140996292
2-(2-hydroxyacetyl)oxyethanesulfonic acid
CID 148547139
3,3-bis(sulfanyl)propane-1-sulfonic acid;zinc
CID 174835791
2-(2-ethylsulfanylethoxy)ethanesulfonic acid
CID 140919026
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-docosoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanesulfonic acid
CID 175793636
2-(2-sulfoethoxycarbothioyloxy)ethanesulfonic acid
CID 4604060
3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid
CID 57246058
ethane-1,2-disulfonic acid;methane
CID 161397392

Frequently Asked Questions

What is the IUPAC name of CID 58883777?
The IUPAC name of CID 58883777 (CID 58883777) is not available.
What is the SMILES notation for CID 58883777?
The canonical SMILES for CID 58883777 is O=S(=O)(O)CCOCC(S)[CH]S.
What is the InChIKey of CID 58883777?
The InChIKey is FLBIDXAGNAFUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11O4S3/c6-12(7,8)2-1-9-3-5(11)4-10/h4-5,10-11H,1-3H2,(H,6,7,8).
What are the key properties of CID 58883777?
CID 58883777 has a molecular weight of 231.34 g/mol, XLogP of 0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58883777 is sourced from PubChem (CID 58883777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).