S-methyl (2R)-2-methylbutanethioate

C6H12OS — CID 76957845

IUPACS-methyl (2R)-2-methylbutanethioate
SMILESCC[C@@H](C)C(=O)SC
InChIInChI=1S/C6H12OS/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3/t5-/m1/s1
InChIKeyIAMIOPHEADLKFT-RXMQYKEDSA-N
MW132.23 g/mol
LogP1.92
Rot. Bonds2

About S-methyl (2R)-2-methylbutanethioate

S-methyl (2R)-2-methylbutanethioate (PubChem CID 76957845) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is S-methyl (2R)-2-methylbutanethioate.

Molecular Properties

Compound NameS-methyl (2R)-2-methylbutanethioate
PubChem CID76957845
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC NameS-methyl (2R)-2-methylbutanethioate
SMILESCC[C@@H](C)C(=O)SC
InChIInChI=1S/C6H12OS/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3/t5-/m1/s1
InChIKeyIAMIOPHEADLKFT-RXMQYKEDSA-N
XLogP1.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-methyl 3-methylbutanethioate
CID 90246
S-methyl butanethioate
CID 62444
S-Methyl 4-methylpentanethioate
CID 46779070
Butanethioic acid, 3-methyl-, S-(1-methylpropyl) ester
CID 102815
S-Methyl 2-methylbutanethioate
CID 65285
Methyl isobutanethioate
CID 537722
S-(Methylthiomethyl) 2-methylpropanethioate
CID 53471898
Butanethioic acid, 3-methyl-, S-(1-methylethyl) ester
CID 118641
s-Methyl 2,2-dimethylpropanethioate
CID 280915
2(3H)-Thiophenone, dihydro-3-methyl-
CID 10844373
Methylthiomethyl 2-methylbutanethiolate
CID 101755449
Acetic acid, thio-, S-isopentyl ester
CID 537694

Frequently Asked Questions

What is the IUPAC name of S-methyl (2R)-2-methylbutanethioate?
The IUPAC name of S-methyl (2R)-2-methylbutanethioate (CID 76957845) is S-methyl (2R)-2-methylbutanethioate.
What is the SMILES notation for S-methyl (2R)-2-methylbutanethioate?
The canonical SMILES for S-methyl (2R)-2-methylbutanethioate is CC[C@@H](C)C(=O)SC.
What is the InChIKey of S-methyl (2R)-2-methylbutanethioate?
The InChIKey is IAMIOPHEADLKFT-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H12OS/c1-4-5(2)6(7)8-3/h5H,4H2,1-3H3/t5-/m1/s1.
What are the key properties of S-methyl (2R)-2-methylbutanethioate?
S-methyl (2R)-2-methylbutanethioate has a molecular weight of 132.23 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (2R)-2-methylbutanethioate is sourced from PubChem (CID 76957845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).