O-propan-2-yl methanethioate

C4H8OS — CID 10928526

IUPACO-propan-2-yl methanethioate
SMILESCC(C)OC=S
InChIInChI=1S/C4H8OS/c1-4(2)5-3-6/h3-4H,1-2H3
InChIKeyCRTMUSHOIWXCET-UHFFFAOYSA-N
MW104.17 g/mol
LogP1.37
Rot. Bonds2

About O-propan-2-yl methanethioate

O-propan-2-yl methanethioate (PubChem CID 10928526) has the molecular formula C4H8OS and a molecular weight of 104.17 g/mol. Its IUPAC name is O-propan-2-yl methanethioate.

Molecular Properties

Compound NameO-propan-2-yl methanethioate
PubChem CID10928526
Molecular FormulaC4H8OS
Molecular Weight104.17 g/mol
Exact Mass104.03
IUPAC NameO-propan-2-yl methanethioate
SMILESCC(C)OC=S
InChIInChI=1S/C4H8OS/c1-4(2)5-3-6/h3-4H,1-2H3
InChIKeyCRTMUSHOIWXCET-UHFFFAOYSA-N
XLogP1.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.17
LogP ≤ 51.37
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-propan-2-yl methanethioate?
The IUPAC name of O-propan-2-yl methanethioate (CID 10928526) is O-propan-2-yl methanethioate.
What is the SMILES notation for O-propan-2-yl methanethioate?
The canonical SMILES for O-propan-2-yl methanethioate is CC(C)OC=S.
What is the InChIKey of O-propan-2-yl methanethioate?
The InChIKey is CRTMUSHOIWXCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8OS/c1-4(2)5-3-6/h3-4H,1-2H3.
What are the key properties of O-propan-2-yl methanethioate?
O-propan-2-yl methanethioate has a molecular weight of 104.17 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-propan-2-yl methanethioate is sourced from PubChem (CID 10928526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).