O-(4-methylpentan-2-yl) methanethioate

C7H14OS — CID 87569042

IUPACO-(4-methylpentan-2-yl) methanethioate
SMILESCC(C)CC(C)OC=S
InChIInChI=1S/C7H14OS/c1-6(2)4-7(3)8-5-9/h5-7H,4H2,1-3H3
InChIKeyIPCTUIGJPGQXKV-UHFFFAOYSA-N
MW146.25 g/mol
LogP2.39
Rot. Bonds4

About O-(4-methylpentan-2-yl) methanethioate

O-(4-methylpentan-2-yl) methanethioate (PubChem CID 87569042) has the molecular formula C7H14OS and a molecular weight of 146.25 g/mol. Its IUPAC name is O-(4-methylpentan-2-yl) methanethioate.

Molecular Properties

Compound NameO-(4-methylpentan-2-yl) methanethioate
PubChem CID87569042
Molecular FormulaC7H14OS
Molecular Weight146.25 g/mol
Exact Mass146.08
IUPAC NameO-(4-methylpentan-2-yl) methanethioate
SMILESCC(C)CC(C)OC=S
InChIInChI=1S/C7H14OS/c1-6(2)4-7(3)8-5-9/h5-7H,4H2,1-3H3
InChIKeyIPCTUIGJPGQXKV-UHFFFAOYSA-N
XLogP2.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.25
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(4-methylpentan-2-yl) methanethioate?
The IUPAC name of O-(4-methylpentan-2-yl) methanethioate (CID 87569042) is O-(4-methylpentan-2-yl) methanethioate.
What is the SMILES notation for O-(4-methylpentan-2-yl) methanethioate?
The canonical SMILES for O-(4-methylpentan-2-yl) methanethioate is CC(C)CC(C)OC=S.
What is the InChIKey of O-(4-methylpentan-2-yl) methanethioate?
The InChIKey is IPCTUIGJPGQXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS/c1-6(2)4-7(3)8-5-9/h5-7H,4H2,1-3H3.
What are the key properties of O-(4-methylpentan-2-yl) methanethioate?
O-(4-methylpentan-2-yl) methanethioate has a molecular weight of 146.25 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-(4-methylpentan-2-yl) methanethioate is sourced from PubChem (CID 87569042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).