S-methyl 2-methylpropanethioate

C5H10OS — CID 537722

IUPACS-methyl 2-methylpropanethioate
SMILESCSC(=O)C(C)C
InChIInChI=1S/C5H10OS/c1-4(2)5(6)7-3/h4H,1-3H3
InChIKeyJODNYDRGCYHKRC-UHFFFAOYSA-N
MW118.20 g/mol
LogP1.53
Rot. Bonds1

About S-methyl 2-methylpropanethioate

S-methyl 2-methylpropanethioate (PubChem CID 537722) has the molecular formula C5H10OS and a molecular weight of 118.20 g/mol. Its IUPAC name is S-methyl 2-methylpropanethioate.

Molecular Properties

Compound NameS-methyl 2-methylpropanethioate
PubChem CID537722
Molecular FormulaC5H10OS
Molecular Weight118.20 g/mol
Exact Mass118.05
IUPAC NameS-methyl 2-methylpropanethioate
SMILESCSC(=O)C(C)C
InChIInChI=1S/C5H10OS/c1-4(2)5(6)7-3/h4H,1-3H3
InChIKeyJODNYDRGCYHKRC-UHFFFAOYSA-N
XLogP1.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.20
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-methyl 2-methylpropanethioate?
The IUPAC name of S-methyl 2-methylpropanethioate (CID 537722) is S-methyl 2-methylpropanethioate.
What is the SMILES notation for S-methyl 2-methylpropanethioate?
The canonical SMILES for S-methyl 2-methylpropanethioate is CSC(=O)C(C)C.
What is the InChIKey of S-methyl 2-methylpropanethioate?
The InChIKey is JODNYDRGCYHKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10OS/c1-4(2)5(6)7-3/h4H,1-3H3.
What are the key properties of S-methyl 2-methylpropanethioate?
S-methyl 2-methylpropanethioate has a molecular weight of 118.20 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-methylpropanethioate is sourced from PubChem (CID 537722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).