4-butylthiolan-2-one

C8H14OS — CID 11008199

IUPAC4-butylthiolan-2-one
SMILESCCCCC1CSC(=O)C1
InChIInChI=1S/C8H14OS/c1-2-3-4-7-5-8(9)10-6-7/h7H,2-6H2,1H3
InChIKeyBHUNLMJZFRRWSQ-UHFFFAOYSA-N
MW158.27 g/mol
LogP2.46
Rot. Bonds3

About 4-butylthiolan-2-one

4-butylthiolan-2-one (PubChem CID 11008199) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is 4-butylthiolan-2-one.

Molecular Properties

Compound Name4-butylthiolan-2-one
PubChem CID11008199
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name4-butylthiolan-2-one
SMILESCCCCC1CSC(=O)C1
InChIInChI=1S/C8H14OS/c1-2-3-4-7-5-8(9)10-6-7/h7H,2-6H2,1H3
InChIKeyBHUNLMJZFRRWSQ-UHFFFAOYSA-N
XLogP2.46
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 12827096
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CID 54303237
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CID 12724545
5-tridecylcyclohexane-1,3-dione
CID 71394051
3-pentylcyclopentan-1-one
CID 11040911
4-nonylpyrrolidin-2-one
CID 143116205
4-hexylpyrrolidin-2-one
CID 18921442
(2R,6S)-2,6-dibutylpiperidin-4-one
CID 24773544
1-butyl-3,5-dipropylcyclohexane
CID 145132341
5-butylbicyclo[2.2.1]heptan-2-one
CID 70193921
4-decylcyclohexan-1-one
CID 13479948
1-(3-butylcyclobutyl)propan-1-one
CID 118975148

Frequently Asked Questions

What is the IUPAC name of 4-butylthiolan-2-one?
The IUPAC name of 4-butylthiolan-2-one (CID 11008199) is 4-butylthiolan-2-one.
What is the SMILES notation for 4-butylthiolan-2-one?
The canonical SMILES for 4-butylthiolan-2-one is CCCCC1CSC(=O)C1.
What is the InChIKey of 4-butylthiolan-2-one?
The InChIKey is BHUNLMJZFRRWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-2-3-4-7-5-8(9)10-6-7/h7H,2-6H2,1H3.
What are the key properties of 4-butylthiolan-2-one?
4-butylthiolan-2-one has a molecular weight of 158.27 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylthiolan-2-one is sourced from PubChem (CID 11008199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).