4-(2-methyloxolan-3-yl)sulfanylpentane-2,3-dione

C10H16O3S — CID 57081128

IUPAC4-(2-methyloxolan-3-yl)sulfanylpentane-2,3-dione
SMILESCC(=O)C(=O)C(C)SC1CCOC1C
InChIInChI=1S/C10H16O3S/c1-6(11)10(12)8(3)14-9-4-5-13-7(9)2/h7-9H,4-5H2,1-3H3
InChIKeyWCFUNLQIEQEUTB-UHFFFAOYSA-N
MW216.30 g/mol
LogP1.44
Rot. Bonds4

About 4-(2-methyloxolan-3-yl)sulfanylpentane-2,3-dione

4-(2-methyloxolan-3-yl)sulfanylpentane-2,3-dione (PubChem CID 57081128) has the molecular formula C10H16O3S and a molecular weight of 216.30 g/mol. Its IUPAC name is 4-(2-methyloxolan-3-yl)sulfanylpentane-2,3-dione.

Molecular Properties

Compound Name4-(2-methyloxolan-3-yl)sulfanylpentane-2,3-dione
PubChem CID57081128
Molecular FormulaC10H16O3S
Molecular Weight216.30 g/mol
Exact Mass216.08
IUPAC Name4-(2-methyloxolan-3-yl)sulfanylpentane-2,3-dione
SMILESCC(=O)C(=O)C(C)SC1CCOC1C
InChIInChI=1S/C10H16O3S/c1-6(11)10(12)8(3)14-9-4-5-13-7(9)2/h7-9H,4-5H2,1-3H3
InChIKeyWCFUNLQIEQEUTB-UHFFFAOYSA-N
XLogP1.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyloxolan-3-yl)sulfanylpentane-2,3-dione?
The IUPAC name of 4-(2-methyloxolan-3-yl)sulfanylpentane-2,3-dione (CID 57081128) is 4-(2-methyloxolan-3-yl)sulfanylpentane-2,3-dione.
What is the SMILES notation for 4-(2-methyloxolan-3-yl)sulfanylpentane-2,3-dione?
The canonical SMILES for 4-(2-methyloxolan-3-yl)sulfanylpentane-2,3-dione is CC(=O)C(=O)C(C)SC1CCOC1C.
What is the InChIKey of 4-(2-methyloxolan-3-yl)sulfanylpentane-2,3-dione?
The InChIKey is WCFUNLQIEQEUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3S/c1-6(11)10(12)8(3)14-9-4-5-13-7(9)2/h7-9H,4-5H2,1-3H3.
What are the key properties of 4-(2-methyloxolan-3-yl)sulfanylpentane-2,3-dione?
4-(2-methyloxolan-3-yl)sulfanylpentane-2,3-dione has a molecular weight of 216.30 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyloxolan-3-yl)sulfanylpentane-2,3-dione is sourced from PubChem (CID 57081128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).