3-methyl-3-[2-(2-methyl-3-sulfanyloxiran-2-yl)sulfanylethylsulfanyl]oxirane-2-thiol

C8H14O2S4 — CID 139832244

IUPAC3-methyl-3-[2-(2-methyl-3-sulfanyloxiran-2-yl)sulfanylethylsulfanyl]oxirane-2-thiol
SMILESCC1(SCCSC2(C)OC2S)OC1S
InChIInChI=1S/C8H14O2S4/c1-7(5(11)9-7)13-3-4-14-8(2)6(12)10-8/h5-6,11-12H,3-4H2,1-2H3
InChIKeyABZXJFYIOXHRHW-UHFFFAOYSA-N
MW270.47 g/mol
LogP2.46
Rot. Bonds5

About 3-methyl-3-[2-(2-methyl-3-sulfanyloxiran-2-yl)sulfanylethylsulfanyl]oxirane-2-thiol

3-methyl-3-[2-(2-methyl-3-sulfanyloxiran-2-yl)sulfanylethylsulfanyl]oxirane-2-thiol (PubChem CID 139832244) has the molecular formula C8H14O2S4 and a molecular weight of 270.47 g/mol. Its IUPAC name is 3-methyl-3-[2-(2-methyl-3-sulfanyloxiran-2-yl)sulfanylethylsulfanyl]oxirane-2-thiol.

Molecular Properties

Compound Name3-methyl-3-[2-(2-methyl-3-sulfanyloxiran-2-yl)sulfanylethylsulfanyl]oxirane-2-thiol
PubChem CID139832244
Molecular FormulaC8H14O2S4
Molecular Weight270.47 g/mol
Exact Mass269.99
IUPAC Name3-methyl-3-[2-(2-methyl-3-sulfanyloxiran-2-yl)sulfanylethylsulfanyl]oxirane-2-thiol
SMILESCC1(SCCSC2(C)OC2S)OC1S
InChIInChI=1S/C8H14O2S4/c1-7(5(11)9-7)13-3-4-14-8(2)6(12)10-8/h5-6,11-12H,3-4H2,1-2H3
InChIKeyABZXJFYIOXHRHW-UHFFFAOYSA-N
XLogP2.46
TPSA25.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.47
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[2-(2-methyl-3-sulfanyloxiran-2-yl)sulfanylethylsulfanyl]oxirane-2-thiol?
The IUPAC name of 3-methyl-3-[2-(2-methyl-3-sulfanyloxiran-2-yl)sulfanylethylsulfanyl]oxirane-2-thiol (CID 139832244) is 3-methyl-3-[2-(2-methyl-3-sulfanyloxiran-2-yl)sulfanylethylsulfanyl]oxirane-2-thiol.
What is the SMILES notation for 3-methyl-3-[2-(2-methyl-3-sulfanyloxiran-2-yl)sulfanylethylsulfanyl]oxirane-2-thiol?
The canonical SMILES for 3-methyl-3-[2-(2-methyl-3-sulfanyloxiran-2-yl)sulfanylethylsulfanyl]oxirane-2-thiol is CC1(SCCSC2(C)OC2S)OC1S.
What is the InChIKey of 3-methyl-3-[2-(2-methyl-3-sulfanyloxiran-2-yl)sulfanylethylsulfanyl]oxirane-2-thiol?
The InChIKey is ABZXJFYIOXHRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S4/c1-7(5(11)9-7)13-3-4-14-8(2)6(12)10-8/h5-6,11-12H,3-4H2,1-2H3.
What are the key properties of 3-methyl-3-[2-(2-methyl-3-sulfanyloxiran-2-yl)sulfanylethylsulfanyl]oxirane-2-thiol?
3-methyl-3-[2-(2-methyl-3-sulfanyloxiran-2-yl)sulfanylethylsulfanyl]oxirane-2-thiol has a molecular weight of 270.47 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[2-(2-methyl-3-sulfanyloxiran-2-yl)sulfanylethylsulfanyl]oxirane-2-thiol is sourced from PubChem (CID 139832244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).