methyl 5-hydroxy-5-hydroxysulfanylhexanoate

C7H14O4S — CID 130285719

IUPACmethyl 5-hydroxy-5-hydroxysulfanylhexanoate
SMILESCOC(=O)CCCC(C)(O)SO
InChIInChI=1S/C7H14O4S/c1-7(9,12-10)5-3-4-6(8)11-2/h9-10H,3-5H2,1-2H3
InChIKeyMPVOWCLFTYQQNB-UHFFFAOYSA-N
MW194.25 g/mol
LogP1.24
Rot. Bonds5

About methyl 5-hydroxy-5-hydroxysulfanylhexanoate

methyl 5-hydroxy-5-hydroxysulfanylhexanoate (PubChem CID 130285719) has the molecular formula C7H14O4S and a molecular weight of 194.25 g/mol. Its IUPAC name is methyl 5-hydroxy-5-hydroxysulfanylhexanoate.

Molecular Properties

Compound Namemethyl 5-hydroxy-5-hydroxysulfanylhexanoate
PubChem CID130285719
Molecular FormulaC7H14O4S
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC Namemethyl 5-hydroxy-5-hydroxysulfanylhexanoate
SMILESCOC(=O)CCCC(C)(O)SO
InChIInChI=1S/C7H14O4S/c1-7(9,12-10)5-3-4-6(8)11-2/h9-10H,3-5H2,1-2H3
InChIKeyMPVOWCLFTYQQNB-UHFFFAOYSA-N
XLogP1.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 51.24
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 4-hydroxy-4-hydroxysulfanylpentanoate
CID 137414269
methyl 5,5-dihydroxyheptanoate
CID 174405029
dimethyl 2,2-dimethylhexanedioate
CID 28400
methyl 6,6-dimethylheptanoate
CID 20777196
azane;methyl 5,5-dimethylheptanoate
CID 174428113
methyl 5,5-dimethyl-9-oxodecanoate
CID 549826
methyl 5-acetamido-5-methylhexanoate
CID 71347586
dimethyl 5,5,14,14-tetramethyl-8,11-dioxooctadecanedioate
CID 89313630
dimethyl hexanedioate;stannane
CID 173290076
dimethyl pentanedioate;hydrochloride
CID 175168861
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565

Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-5-hydroxysulfanylhexanoate?
The IUPAC name of methyl 5-hydroxy-5-hydroxysulfanylhexanoate (CID 130285719) is methyl 5-hydroxy-5-hydroxysulfanylhexanoate.
What is the SMILES notation for methyl 5-hydroxy-5-hydroxysulfanylhexanoate?
The canonical SMILES for methyl 5-hydroxy-5-hydroxysulfanylhexanoate is COC(=O)CCCC(C)(O)SO.
What is the InChIKey of methyl 5-hydroxy-5-hydroxysulfanylhexanoate?
The InChIKey is MPVOWCLFTYQQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S/c1-7(9,12-10)5-3-4-6(8)11-2/h9-10H,3-5H2,1-2H3.
What are the key properties of methyl 5-hydroxy-5-hydroxysulfanylhexanoate?
methyl 5-hydroxy-5-hydroxysulfanylhexanoate has a molecular weight of 194.25 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-5-hydroxysulfanylhexanoate is sourced from PubChem (CID 130285719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).