S-propan-2-yl pentanethioate

C8H16OS — CID 10975782

IUPACS-propan-2-yl pentanethioate
SMILESCCCCC(=O)SC(C)C
InChIInChI=1S/C8H16OS/c1-4-5-6-8(9)10-7(2)3/h7H,4-6H2,1-3H3
InChIKeyMUDAALKSNHQOBZ-UHFFFAOYSA-N
MW160.28 g/mol
LogP2.84
Rot. Bonds4

About S-propan-2-yl pentanethioate

S-propan-2-yl pentanethioate (PubChem CID 10975782) has the molecular formula C8H16OS and a molecular weight of 160.28 g/mol. Its IUPAC name is S-propan-2-yl pentanethioate.

Molecular Properties

Compound NameS-propan-2-yl pentanethioate
PubChem CID10975782
Molecular FormulaC8H16OS
Molecular Weight160.28 g/mol
Exact Mass160.09
IUPAC NameS-propan-2-yl pentanethioate
SMILESCCCCC(=O)SC(C)C
InChIInChI=1S/C8H16OS/c1-4-5-6-8(9)10-7(2)3/h7H,4-6H2,1-3H3
InChIKeyMUDAALKSNHQOBZ-UHFFFAOYSA-N
XLogP2.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.28
LogP ≤ 52.84
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 pentanethioate?
The IUPAC name of S-propan-2-yl pentanethioate (CID 10975782) is S-propan-2-yl pentanethioate.
What is the SMILES notation for S-propan-2-yl pentanethioate?
The canonical SMILES for S-propan-2-yl pentanethioate is CCCCC(=O)SC(C)C.
What is the InChIKey of S-propan-2-yl pentanethioate?
The InChIKey is MUDAALKSNHQOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16OS/c1-4-5-6-8(9)10-7(2)3/h7H,4-6H2,1-3H3.
What are the key properties of S-propan-2-yl pentanethioate?
S-propan-2-yl pentanethioate has a molecular weight of 160.28 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-propan-2-yl pentanethioate is sourced from PubChem (CID 10975782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).