3-butanethioyloxan-2-one

C9H14O2S — CID 134985858

IUPAC3-butanethioyloxan-2-one
SMILESCCCC(=S)C1CCCOC1=O
InChIInChI=1S/C9H14O2S/c1-2-4-8(12)7-5-3-6-11-9(7)10/h7H,2-6H2,1H3
InChIKeyQXSWBFANHIPPMS-UHFFFAOYSA-N
MW186.28 g/mol
LogP2.11
Rot. Bonds3

About 3-butanethioyloxan-2-one

3-butanethioyloxan-2-one (PubChem CID 134985858) has the molecular formula C9H14O2S and a molecular weight of 186.28 g/mol. Its IUPAC name is 3-butanethioyloxan-2-one.

Molecular Properties

Compound Name3-butanethioyloxan-2-one
PubChem CID134985858
Molecular FormulaC9H14O2S
Molecular Weight186.28 g/mol
Exact Mass186.07
IUPAC Name3-butanethioyloxan-2-one
SMILESCCCC(=S)C1CCCOC1=O
InChIInChI=1S/C9H14O2S/c1-2-4-8(12)7-5-3-6-11-9(7)10/h7H,2-6H2,1H3
InChIKeyQXSWBFANHIPPMS-UHFFFAOYSA-N
XLogP2.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butanethioyloxan-2-one?
The IUPAC name of 3-butanethioyloxan-2-one (CID 134985858) is 3-butanethioyloxan-2-one.
What is the SMILES notation for 3-butanethioyloxan-2-one?
The canonical SMILES for 3-butanethioyloxan-2-one is CCCC(=S)C1CCCOC1=O.
What is the InChIKey of 3-butanethioyloxan-2-one?
The InChIKey is QXSWBFANHIPPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S/c1-2-4-8(12)7-5-3-6-11-9(7)10/h7H,2-6H2,1H3.
What are the key properties of 3-butanethioyloxan-2-one?
3-butanethioyloxan-2-one has a molecular weight of 186.28 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanethioyloxan-2-one is sourced from PubChem (CID 134985858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).