methyl 5-sulfanyl-2-(sulfanylmethyl)pentanoate

C7H14O2S2 — CID 86068298

IUPACmethyl 5-sulfanyl-2-(sulfanylmethyl)pentanoate
SMILESCOC(=O)C(CS)CCCS
InChIInChI=1S/C7H14O2S2/c1-9-7(8)6(5-11)3-2-4-10/h6,10-11H,2-5H2,1H3
InChIKeyYQNOCWCLGHXERB-UHFFFAOYSA-N
MW194.32 g/mol
LogP1.42
Rot. Bonds5

About methyl 5-sulfanyl-2-(sulfanylmethyl)pentanoate

methyl 5-sulfanyl-2-(sulfanylmethyl)pentanoate (PubChem CID 86068298) has the molecular formula C7H14O2S2 and a molecular weight of 194.32 g/mol. Its IUPAC name is methyl 5-sulfanyl-2-(sulfanylmethyl)pentanoate.

Molecular Properties

Compound Namemethyl 5-sulfanyl-2-(sulfanylmethyl)pentanoate
PubChem CID86068298
Molecular FormulaC7H14O2S2
Molecular Weight194.32 g/mol
Exact Mass194.04
IUPAC Namemethyl 5-sulfanyl-2-(sulfanylmethyl)pentanoate
SMILESCOC(=O)C(CS)CCCS
InChIInChI=1S/C7H14O2S2/c1-9-7(8)6(5-11)3-2-4-10/h6,10-11H,2-5H2,1H3
InChIKeyYQNOCWCLGHXERB-UHFFFAOYSA-N
XLogP1.42
TPSA26.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-sulfanyl-2-(sulfanylmethyl)pentanoate?
The IUPAC name of methyl 5-sulfanyl-2-(sulfanylmethyl)pentanoate (CID 86068298) is methyl 5-sulfanyl-2-(sulfanylmethyl)pentanoate.
What is the SMILES notation for methyl 5-sulfanyl-2-(sulfanylmethyl)pentanoate?
The canonical SMILES for methyl 5-sulfanyl-2-(sulfanylmethyl)pentanoate is COC(=O)C(CS)CCCS.
What is the InChIKey of methyl 5-sulfanyl-2-(sulfanylmethyl)pentanoate?
The InChIKey is YQNOCWCLGHXERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S2/c1-9-7(8)6(5-11)3-2-4-10/h6,10-11H,2-5H2,1H3.
What are the key properties of methyl 5-sulfanyl-2-(sulfanylmethyl)pentanoate?
methyl 5-sulfanyl-2-(sulfanylmethyl)pentanoate has a molecular weight of 194.32 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-sulfanyl-2-(sulfanylmethyl)pentanoate is sourced from PubChem (CID 86068298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).