4-methyl-5-(3-sulfanylpropyl)-1,3-dioxol-2-one

C7H10O3S — CID 166842506

IUPAC4-methyl-5-(3-sulfanylpropyl)-1,3-dioxol-2-one
SMILESCc1oc(=O)oc1CCCS
InChIInChI=1S/C7H10O3S/c1-5-6(3-2-4-11)10-7(8)9-5/h11H,2-4H2,1H3
InChIKeyPHABNQFIMZLDJQ-UHFFFAOYSA-N
MW174.22 g/mol
LogP1.40
Rot. Bonds3

About 4-methyl-5-(3-sulfanylpropyl)-1,3-dioxol-2-one

4-methyl-5-(3-sulfanylpropyl)-1,3-dioxol-2-one (PubChem CID 166842506) has the molecular formula C7H10O3S and a molecular weight of 174.22 g/mol. Its IUPAC name is 4-methyl-5-(3-sulfanylpropyl)-1,3-dioxol-2-one.

Molecular Properties

Compound Name4-methyl-5-(3-sulfanylpropyl)-1,3-dioxol-2-one
PubChem CID166842506
Molecular FormulaC7H10O3S
Molecular Weight174.22 g/mol
Exact Mass174.04
IUPAC Name4-methyl-5-(3-sulfanylpropyl)-1,3-dioxol-2-one
SMILESCc1oc(=O)oc1CCCS
InChIInChI=1S/C7H10O3S/c1-5-6(3-2-4-11)10-7(8)9-5/h11H,2-4H2,1H3
InChIKeyPHABNQFIMZLDJQ-UHFFFAOYSA-N
XLogP1.40
TPSA43.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(3-sulfanylpropyl)-1,3-dioxol-2-one?
The IUPAC name of 4-methyl-5-(3-sulfanylpropyl)-1,3-dioxol-2-one (CID 166842506) is 4-methyl-5-(3-sulfanylpropyl)-1,3-dioxol-2-one.
What is the SMILES notation for 4-methyl-5-(3-sulfanylpropyl)-1,3-dioxol-2-one?
The canonical SMILES for 4-methyl-5-(3-sulfanylpropyl)-1,3-dioxol-2-one is Cc1oc(=O)oc1CCCS.
What is the InChIKey of 4-methyl-5-(3-sulfanylpropyl)-1,3-dioxol-2-one?
The InChIKey is PHABNQFIMZLDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3S/c1-5-6(3-2-4-11)10-7(8)9-5/h11H,2-4H2,1H3.
What are the key properties of 4-methyl-5-(3-sulfanylpropyl)-1,3-dioxol-2-one?
4-methyl-5-(3-sulfanylpropyl)-1,3-dioxol-2-one has a molecular weight of 174.22 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(3-sulfanylpropyl)-1,3-dioxol-2-one is sourced from PubChem (CID 166842506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).