O-[(2R)-butan-2-yl] 3-methylbutanethioate

C9H18OS — CID 97052266

IUPACO-[(2R)-butan-2-yl] 3-methylbutanethioate
SMILESCC[C@@H](C)OC(=S)CC(C)C
InChIInChI=1S/C9H18OS/c1-5-8(4)10-9(11)6-7(2)3/h7-8H,5-6H2,1-4H3/t8-/m1/s1
InChIKeyBTJPFKNQABRTTF-MRVPVSSYSA-N
MW174.31 g/mol
LogP3.17
Rot. Bonds4

About O-[(2R)-butan-2-yl] 3-methylbutanethioate

O-[(2R)-butan-2-yl] 3-methylbutanethioate (PubChem CID 97052266) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is O-[(2R)-butan-2-yl] 3-methylbutanethioate.

Molecular Properties

Compound NameO-[(2R)-butan-2-yl] 3-methylbutanethioate
PubChem CID97052266
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC NameO-[(2R)-butan-2-yl] 3-methylbutanethioate
SMILESCC[C@@H](C)OC(=S)CC(C)C
InChIInChI=1S/C9H18OS/c1-5-8(4)10-9(11)6-7(2)3/h7-8H,5-6H2,1-4H3/t8-/m1/s1
InChIKeyBTJPFKNQABRTTF-MRVPVSSYSA-N
XLogP3.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butan-2-yl 4-methyl-2-methylidenepentanoate
CID 87812068
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
potassium butan-2-yloxymethanethioate
CID 23694861
butan-2-yl acetate;2-methylpropan-1-ol
CID 158287045
1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
butan-2-yl butan-2-yloxycarbonyl carbonate
CID 11183557
2-but-2-en-2-yloxybutane
CID 54492212
dibutan-2-yl 2,3-dimethylbutanedioate
CID 582100
[(2R)-butan-2-yl] [(2R)-butan-2-yl]oxycarbonyloxy carbonate
CID 97292372
butan-2-yl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 57119421
2,2-di(butan-2-yloxy)ethenylsilane
CID 175600505
acetylene;butan-2-yl hydrogen carbonate
CID 87851558

Frequently Asked Questions

What is the IUPAC name of O-[(2R)-butan-2-yl] 3-methylbutanethioate?
The IUPAC name of O-[(2R)-butan-2-yl] 3-methylbutanethioate (CID 97052266) is O-[(2R)-butan-2-yl] 3-methylbutanethioate.
What is the SMILES notation for O-[(2R)-butan-2-yl] 3-methylbutanethioate?
The canonical SMILES for O-[(2R)-butan-2-yl] 3-methylbutanethioate is CC[C@@H](C)OC(=S)CC(C)C.
What is the InChIKey of O-[(2R)-butan-2-yl] 3-methylbutanethioate?
The InChIKey is BTJPFKNQABRTTF-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H18OS/c1-5-8(4)10-9(11)6-7(2)3/h7-8H,5-6H2,1-4H3/t8-/m1/s1.
What are the key properties of O-[(2R)-butan-2-yl] 3-methylbutanethioate?
O-[(2R)-butan-2-yl] 3-methylbutanethioate has a molecular weight of 174.31 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(2R)-butan-2-yl] 3-methylbutanethioate is sourced from PubChem (CID 97052266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).