methyl 2,2-bis(sulfanyl)acetate

C3H6O2S2 — CID 54540912

IUPACmethyl 2,2-bis(sulfanyl)acetate
SMILESCOC(=O)C(S)S
InChIInChI=1S/C3H6O2S2/c1-5-2(4)3(6)7/h3,6-7H,1H3
InChIKeyZDDGKXNSRNLVEB-UHFFFAOYSA-N
MW138.21 g/mol
LogP0.35
Rot. Bonds1

About methyl 2,2-bis(sulfanyl)acetate

methyl 2,2-bis(sulfanyl)acetate (PubChem CID 54540912) has the molecular formula C3H6O2S2 and a molecular weight of 138.21 g/mol. Its IUPAC name is methyl 2,2-bis(sulfanyl)acetate.

Molecular Properties

Compound Namemethyl 2,2-bis(sulfanyl)acetate
PubChem CID54540912
Molecular FormulaC3H6O2S2
Molecular Weight138.21 g/mol
Exact Mass137.98
IUPAC Namemethyl 2,2-bis(sulfanyl)acetate
SMILESCOC(=O)C(S)S
InChIInChI=1S/C3H6O2S2/c1-5-2(4)3(6)7/h3,6-7H,1H3
InChIKeyZDDGKXNSRNLVEB-UHFFFAOYSA-N
XLogP0.35
TPSA26.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-bis(sulfanyl)acetate?
The IUPAC name of methyl 2,2-bis(sulfanyl)acetate (CID 54540912) is methyl 2,2-bis(sulfanyl)acetate.
What is the SMILES notation for methyl 2,2-bis(sulfanyl)acetate?
The canonical SMILES for methyl 2,2-bis(sulfanyl)acetate is COC(=O)C(S)S.
What is the InChIKey of methyl 2,2-bis(sulfanyl)acetate?
The InChIKey is ZDDGKXNSRNLVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2S2/c1-5-2(4)3(6)7/h3,6-7H,1H3.
What are the key properties of methyl 2,2-bis(sulfanyl)acetate?
methyl 2,2-bis(sulfanyl)acetate has a molecular weight of 138.21 g/mol, XLogP of 0.35, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-bis(sulfanyl)acetate is sourced from PubChem (CID 54540912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).