S-(methylsulfanylmethyl) 2-methylpropanethioate

C6H12OS2 — CID 53471898

IUPACS-(methylsulfanylmethyl) 2-methylpropanethioate
SMILESCSCSC(=O)C(C)C
InChIInChI=1S/C6H12OS2/c1-5(2)6(7)9-4-8-3/h5H,4H2,1-3H3
InChIKeyBUOOBCHAUHUKHM-UHFFFAOYSA-N
MW164.29 g/mol
LogP2.22
Rot. Bonds3

About S-(methylsulfanylmethyl) 2-methylpropanethioate

S-(methylsulfanylmethyl) 2-methylpropanethioate (PubChem CID 53471898) has the molecular formula C6H12OS2 and a molecular weight of 164.29 g/mol. Its IUPAC name is S-(methylsulfanylmethyl) 2-methylpropanethioate.

Molecular Properties

Compound NameS-(methylsulfanylmethyl) 2-methylpropanethioate
PubChem CID53471898
Molecular FormulaC6H12OS2
Molecular Weight164.29 g/mol
Exact Mass164.03
IUPAC NameS-(methylsulfanylmethyl) 2-methylpropanethioate
SMILESCSCSC(=O)C(C)C
InChIInChI=1S/C6H12OS2/c1-5(2)6(7)9-4-8-3/h5H,4H2,1-3H3
InChIKeyBUOOBCHAUHUKHM-UHFFFAOYSA-N
XLogP2.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(methylsulfanylmethyl) 2-methylpropanethioate?
The IUPAC name of S-(methylsulfanylmethyl) 2-methylpropanethioate (CID 53471898) is S-(methylsulfanylmethyl) 2-methylpropanethioate.
What is the SMILES notation for S-(methylsulfanylmethyl) 2-methylpropanethioate?
The canonical SMILES for S-(methylsulfanylmethyl) 2-methylpropanethioate is CSCSC(=O)C(C)C.
What is the InChIKey of S-(methylsulfanylmethyl) 2-methylpropanethioate?
The InChIKey is BUOOBCHAUHUKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS2/c1-5(2)6(7)9-4-8-3/h5H,4H2,1-3H3.
What are the key properties of S-(methylsulfanylmethyl) 2-methylpropanethioate?
S-(methylsulfanylmethyl) 2-methylpropanethioate has a molecular weight of 164.29 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(methylsulfanylmethyl) 2-methylpropanethioate is sourced from PubChem (CID 53471898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).