[methylsulfanyl(sulfanyl)methyl] 2-methylbutanoate

C7H14O2S2 — CID 87459895

IUPAC[methylsulfanyl(sulfanyl)methyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(S)SC
InChIInChI=1S/C7H14O2S2/c1-4-5(2)6(8)9-7(10)11-3/h5,7,10H,4H2,1-3H3
InChIKeyIBBLUZARUBBHRV-UHFFFAOYSA-N
MW194.32 g/mol
LogP2.15
Rot. Bonds4

About [methylsulfanyl(sulfanyl)methyl] 2-methylbutanoate

[methylsulfanyl(sulfanyl)methyl] 2-methylbutanoate (PubChem CID 87459895) has the molecular formula C7H14O2S2 and a molecular weight of 194.32 g/mol. Its IUPAC name is [methylsulfanyl(sulfanyl)methyl] 2-methylbutanoate.

Molecular Properties

Compound Name[methylsulfanyl(sulfanyl)methyl] 2-methylbutanoate
PubChem CID87459895
Molecular FormulaC7H14O2S2
Molecular Weight194.32 g/mol
Exact Mass194.04
IUPAC Name[methylsulfanyl(sulfanyl)methyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(S)SC
InChIInChI=1S/C7H14O2S2/c1-4-5(2)6(8)9-7(10)11-3/h5,7,10H,4H2,1-3H3
InChIKeyIBBLUZARUBBHRV-UHFFFAOYSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.15
H-Bond Donors ≤ 51
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 [methylsulfanyl(sulfanyl)methyl] 2-methylbutanoate?
The IUPAC name of [methylsulfanyl(sulfanyl)methyl] 2-methylbutanoate (CID 87459895) is [methylsulfanyl(sulfanyl)methyl] 2-methylbutanoate.
What is the SMILES notation for [methylsulfanyl(sulfanyl)methyl] 2-methylbutanoate?
The canonical SMILES for [methylsulfanyl(sulfanyl)methyl] 2-methylbutanoate is CCC(C)C(=O)OC(S)SC.
What is the InChIKey of [methylsulfanyl(sulfanyl)methyl] 2-methylbutanoate?
The InChIKey is IBBLUZARUBBHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S2/c1-4-5(2)6(8)9-7(10)11-3/h5,7,10H,4H2,1-3H3.
What are the key properties of [methylsulfanyl(sulfanyl)methyl] 2-methylbutanoate?
[methylsulfanyl(sulfanyl)methyl] 2-methylbutanoate has a molecular weight of 194.32 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [methylsulfanyl(sulfanyl)methyl] 2-methylbutanoate is sourced from PubChem (CID 87459895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).