sulfanyl 4,7-dihydroxy-3-sulfanylheptanoate

C7H14O4S2 — CID 87666383

IUPACsulfanyl 4,7-dihydroxy-3-sulfanylheptanoate
SMILESO=C(CC(S)C(O)CCCO)OS
InChIInChI=1S/C7H14O4S2/c8-3-1-2-5(9)6(12)4-7(10)11-13/h5-6,8-9,12-13H,1-4H2
InChIKeyRDLJDBAEQJMCAC-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.20
Rot. Bonds6

About sulfanyl 4,7-dihydroxy-3-sulfanylheptanoate

sulfanyl 4,7-dihydroxy-3-sulfanylheptanoate (PubChem CID 87666383) has the molecular formula C7H14O4S2 and a molecular weight of 226.32 g/mol. Its IUPAC name is sulfanyl 4,7-dihydroxy-3-sulfanylheptanoate.

Molecular Properties

Compound Namesulfanyl 4,7-dihydroxy-3-sulfanylheptanoate
PubChem CID87666383
Molecular FormulaC7H14O4S2
Molecular Weight226.32 g/mol
Exact Mass226.03
IUPAC Namesulfanyl 4,7-dihydroxy-3-sulfanylheptanoate
SMILESO=C(CC(S)C(O)CCCO)OS
InChIInChI=1S/C7H14O4S2/c8-3-1-2-5(9)6(12)4-7(10)11-13/h5-6,8-9,12-13H,1-4H2
InChIKeyRDLJDBAEQJMCAC-UHFFFAOYSA-N
XLogP0.20
TPSA66.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,5-bis(sulfanyl)pentane-1,4-diol
CID 89422392
sulfanyl 3-methylbutanoate
CID 22000008
4,7-dihydroxy-3-(hydroxymethyl)heptanoic acid
CID 57220607
2-(1,4-dihydroxybutyl)butanedioic acid
CID 57283880
tridecane-1,4,5,13-tetrol
CID 57164237
sulfanyl 3-methylheptanoate
CID 174963381
hexane-1,2,3,6-tetrol
CID 5209802
4-oxo-4-(1,3,6-trihydroxyhexan-2-yloxy)butanoic acid
CID 118572704
methyl (9R,10R)-9,10,16-trihydroxyhexadecanoate
CID 10687049
1,4-dihydroxybutylcarbamic acid
CID 174782853
1,2-bis(sulfanyl)hexane-1,6-diol
CID 175360461
ethyl (3S)-3-amino-6-hydroxyhexanoate
CID 129027170

Frequently Asked Questions

What is the IUPAC name of sulfanyl 4,7-dihydroxy-3-sulfanylheptanoate?
The IUPAC name of sulfanyl 4,7-dihydroxy-3-sulfanylheptanoate (CID 87666383) is sulfanyl 4,7-dihydroxy-3-sulfanylheptanoate.
What is the SMILES notation for sulfanyl 4,7-dihydroxy-3-sulfanylheptanoate?
The canonical SMILES for sulfanyl 4,7-dihydroxy-3-sulfanylheptanoate is O=C(CC(S)C(O)CCCO)OS.
What is the InChIKey of sulfanyl 4,7-dihydroxy-3-sulfanylheptanoate?
The InChIKey is RDLJDBAEQJMCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S2/c8-3-1-2-5(9)6(12)4-7(10)11-13/h5-6,8-9,12-13H,1-4H2.
What are the key properties of sulfanyl 4,7-dihydroxy-3-sulfanylheptanoate?
sulfanyl 4,7-dihydroxy-3-sulfanylheptanoate has a molecular weight of 226.32 g/mol, XLogP of 0.20, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl 4,7-dihydroxy-3-sulfanylheptanoate is sourced from PubChem (CID 87666383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).