methyl 5-hydroxy-5-methoxy-2,4-bis(sulfanyl)pentanoate

C7H14O4S2 — CID 91074809

IUPACmethyl 5-hydroxy-5-methoxy-2,4-bis(sulfanyl)pentanoate
SMILESCOC(=O)C(S)CC(S)C(O)OC
InChIInChI=1S/C7H14O4S2/c1-10-6(8)4(12)3-5(13)7(9)11-2/h4-6,8,12-13H,3H2,1-2H3
InChIKeySJVMSASDQWLSGK-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.11
Rot. Bonds5

About methyl 5-hydroxy-5-methoxy-2,4-bis(sulfanyl)pentanoate

methyl 5-hydroxy-5-methoxy-2,4-bis(sulfanyl)pentanoate (PubChem CID 91074809) has the molecular formula C7H14O4S2 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 5-hydroxy-5-methoxy-2,4-bis(sulfanyl)pentanoate.

Molecular Properties

Compound Namemethyl 5-hydroxy-5-methoxy-2,4-bis(sulfanyl)pentanoate
PubChem CID91074809
Molecular FormulaC7H14O4S2
Molecular Weight226.32 g/mol
Exact Mass226.03
IUPAC Namemethyl 5-hydroxy-5-methoxy-2,4-bis(sulfanyl)pentanoate
SMILESCOC(=O)C(S)CC(S)C(O)OC
InChIInChI=1S/C7H14O4S2/c1-10-6(8)4(12)3-5(13)7(9)11-2/h4-6,8,12-13H,3H2,1-2H3
InChIKeySJVMSASDQWLSGK-UHFFFAOYSA-N
XLogP0.11
TPSA55.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 59141618
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Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-5-methoxy-2,4-bis(sulfanyl)pentanoate?
The IUPAC name of methyl 5-hydroxy-5-methoxy-2,4-bis(sulfanyl)pentanoate (CID 91074809) is methyl 5-hydroxy-5-methoxy-2,4-bis(sulfanyl)pentanoate.
What is the SMILES notation for methyl 5-hydroxy-5-methoxy-2,4-bis(sulfanyl)pentanoate?
The canonical SMILES for methyl 5-hydroxy-5-methoxy-2,4-bis(sulfanyl)pentanoate is COC(=O)C(S)CC(S)C(O)OC.
What is the InChIKey of methyl 5-hydroxy-5-methoxy-2,4-bis(sulfanyl)pentanoate?
The InChIKey is SJVMSASDQWLSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4S2/c1-10-6(8)4(12)3-5(13)7(9)11-2/h4-6,8,12-13H,3H2,1-2H3.
What are the key properties of methyl 5-hydroxy-5-methoxy-2,4-bis(sulfanyl)pentanoate?
methyl 5-hydroxy-5-methoxy-2,4-bis(sulfanyl)pentanoate has a molecular weight of 226.32 g/mol, XLogP of 0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-5-methoxy-2,4-bis(sulfanyl)pentanoate is sourced from PubChem (CID 91074809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).