S-propan-2-yl butanethioate

C7H14OS — CID 525037

IUPACS-propan-2-yl butanethioate
SMILESCCCC(=O)SC(C)C
InChIInChI=1S/C7H14OS/c1-4-5-7(8)9-6(2)3/h6H,4-5H2,1-3H3
InChIKeyQWILNQBBMPJVDW-UHFFFAOYSA-N
MW146.25 g/mol
LogP2.45
Rot. Bonds3

About S-propan-2-yl butanethioate

S-propan-2-yl butanethioate (PubChem CID 525037) has the molecular formula C7H14OS and a molecular weight of 146.25 g/mol. Its IUPAC name is S-propan-2-yl butanethioate.

Molecular Properties

Compound NameS-propan-2-yl butanethioate
PubChem CID525037
Molecular FormulaC7H14OS
Molecular Weight146.25 g/mol
Exact Mass146.08
IUPAC NameS-propan-2-yl butanethioate
SMILESCCCC(=O)SC(C)C
InChIInChI=1S/C7H14OS/c1-4-5-7(8)9-6(2)3/h6H,4-5H2,1-3H3
InChIKeyQWILNQBBMPJVDW-UHFFFAOYSA-N
XLogP2.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.25
LogP ≤ 52.45
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-propan-2-yl butanethioate?
The IUPAC name of S-propan-2-yl butanethioate (CID 525037) is S-propan-2-yl butanethioate.
What is the SMILES notation for S-propan-2-yl butanethioate?
The canonical SMILES for S-propan-2-yl butanethioate is CCCC(=O)SC(C)C.
What is the InChIKey of S-propan-2-yl butanethioate?
The InChIKey is QWILNQBBMPJVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS/c1-4-5-7(8)9-6(2)3/h6H,4-5H2,1-3H3.
What are the key properties of S-propan-2-yl butanethioate?
S-propan-2-yl butanethioate has a molecular weight of 146.25 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-propan-2-yl butanethioate is sourced from PubChem (CID 525037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).