CID 174569187

C13H22O10S2 — CID 174569187

IUPAC—
SMILESO=S(O)S(=O)O.OCC(O)C(O)C(O)C(O)COCc1ccccc1
InChIInChI=1S/C13H20O6.H2O4S2/c14-6-10(15)12(17)13(18)11(16)8-19-7-9-4-2-1-3-5-9;1-5(2)6(3)4/h1-5,10-18H,6-8H2;(H,1,2)(H,3,4)
InChIKeyATWLHRMOQIBEIB-UHFFFAOYSA-N
MW402.44 g/mol
LogP-2.02
Rot. Bonds9

About CID 174569187

CID 174569187 (PubChem CID 174569187) has the molecular formula C13H22O10S2 and a molecular weight of 402.44 g/mol.

Molecular Properties

Compound NameCID 174569187
PubChem CID174569187
Molecular FormulaC13H22O10S2
Molecular Weight402.44 g/mol
Exact Mass402.07
IUPAC Name—
SMILESO=S(O)S(=O)O.OCC(O)C(O)C(O)C(O)COCc1ccccc1
InChIInChI=1S/C13H20O6.H2O4S2/c14-6-10(15)12(17)13(18)11(16)8-19-7-9-4-2-1-3-5-9;1-5(2)6(3)4/h1-5,10-18H,6-8H2;(H,1,2)(H,3,4)
InChIKeyATWLHRMOQIBEIB-UHFFFAOYSA-N
XLogP-2.02
TPSA184.98 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.44
LogP ≤ 5-2.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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(2R,3R)-2-methyl-4-phenylmethoxybutane-1,3-diol
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(2S,3S)-2,4-bis(phenylmethoxy)butane-1,3-diol
CID 14303090
CID 172760983
CID 172760983
(2S,3S,4S,5S)-7-phenylheptane-1,2,3,4,5,6-hexol
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(2R,3R)-2-ethenyl-4-phenylmethoxybutane-1,3-diol
CID 13112316
2-phenylmethoxyethane-1,1-diol
CID 59866645
(2R,3S)-1-phenylmethoxybutane-1,2,3,4-tetrol
CID 69033542
(2S,3S)-3-bromo-1,4-bis(phenylmethoxy)butan-2-ol
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Frequently Asked Questions

What is the IUPAC name of CID 174569187?
The IUPAC name of CID 174569187 (CID 174569187) is not available.
What is the SMILES notation for CID 174569187?
The canonical SMILES for CID 174569187 is O=S(O)S(=O)O.OCC(O)C(O)C(O)C(O)COCc1ccccc1.
What is the InChIKey of CID 174569187?
The InChIKey is ATWLHRMOQIBEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6.H2O4S2/c14-6-10(15)12(17)13(18)11(16)8-19-7-9-4-2-1-3-5-9;1-5(2)6(3)4/h1-5,10-18H,6-8H2;(H,1,2)(H,3,4).
What are the key properties of CID 174569187?
CID 174569187 has a molecular weight of 402.44 g/mol, XLogP of -2.02, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174569187 is sourced from PubChem (CID 174569187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).