methyl 4-hydroxy-4-hydroxysulfanylpentanoate

C6H12O4S — CID 137414269

IUPACmethyl 4-hydroxy-4-hydroxysulfanylpentanoate
SMILESCOC(=O)CCC(C)(O)SO
InChIInChI=1S/C6H12O4S/c1-6(8,11-9)4-3-5(7)10-2/h8-9H,3-4H2,1-2H3
InChIKeyKGNNBSFBEBOMQV-UHFFFAOYSA-N
MW180.22 g/mol
LogP0.85
Rot. Bonds4

About methyl 4-hydroxy-4-hydroxysulfanylpentanoate

methyl 4-hydroxy-4-hydroxysulfanylpentanoate (PubChem CID 137414269) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is methyl 4-hydroxy-4-hydroxysulfanylpentanoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-4-hydroxysulfanylpentanoate
PubChem CID137414269
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Namemethyl 4-hydroxy-4-hydroxysulfanylpentanoate
SMILESCOC(=O)CCC(C)(O)SO
InChIInChI=1S/C6H12O4S/c1-6(8,11-9)4-3-5(7)10-2/h8-9H,3-4H2,1-2H3
InChIKeyKGNNBSFBEBOMQV-UHFFFAOYSA-N
XLogP0.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5-hydroxy-5-hydroxysulfanylhexanoate
CID 130285719
methyl 4-(dimethylamino)-4-methylpentanoate
CID 166717066
methyl acetate;methyl 4,4-dimethylpentanoate
CID 160958689
methyl 3-[(3-hydroxy-3-methylbutyl)amino]propanoate
CID 79360276
dimethyl butanedioate;2-methylbutan-2-ol
CID 174977208
trimethyl 2-methylbutane-1,2,4-tricarboxylate
CID 121224403
methyl 7-hydroxy-4,4-dimethylheptanoate
CID 174794936
dimethyl 3,4,4-trimethylheptanedioate
CID 121007817
dimethyl 4,5-dimethyl-4,5-dinitrooctanedioate
CID 12714361
methyl 6,6-dimethylheptanoate
CID 20777196
methyl 10,10,10-trifluoro-9-hydroxy-4,4,7,7-tetramethyl-9-(trifluoromethyl)decanoate
CID 166671382
1-O-tert-butyl 5-O-methyl 2,2-diaminopentanedioate
CID 91491713

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-4-hydroxysulfanylpentanoate?
The IUPAC name of methyl 4-hydroxy-4-hydroxysulfanylpentanoate (CID 137414269) is methyl 4-hydroxy-4-hydroxysulfanylpentanoate.
What is the SMILES notation for methyl 4-hydroxy-4-hydroxysulfanylpentanoate?
The canonical SMILES for methyl 4-hydroxy-4-hydroxysulfanylpentanoate is COC(=O)CCC(C)(O)SO.
What is the InChIKey of methyl 4-hydroxy-4-hydroxysulfanylpentanoate?
The InChIKey is KGNNBSFBEBOMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-6(8,11-9)4-3-5(7)10-2/h8-9H,3-4H2,1-2H3.
What are the key properties of methyl 4-hydroxy-4-hydroxysulfanylpentanoate?
methyl 4-hydroxy-4-hydroxysulfanylpentanoate has a molecular weight of 180.22 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-4-hydroxysulfanylpentanoate is sourced from PubChem (CID 137414269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).