3-(4-tert-butylphenyl)sulfanyloxolan-2-one

C14H18O2S — CID 4797532

IUPAC3-(4-tert-butylphenyl)sulfanyloxolan-2-one
SMILESCC(C)(C)c1ccc(SC2CCOC2=O)cc1
InChIInChI=1S/C14H18O2S/c1-14(2,3)10-4-6-11(7-5-10)17-12-8-9-16-13(12)15/h4-7,12H,8-9H2,1-3H3
InChIKeyGDSCMZUEYROMBN-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.39
Rot. Bonds2

About 3-(4-tert-butylphenyl)sulfanyloxolan-2-one

3-(4-tert-butylphenyl)sulfanyloxolan-2-one (PubChem CID 4797532) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)sulfanyloxolan-2-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)sulfanyloxolan-2-one
PubChem CID4797532
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name3-(4-tert-butylphenyl)sulfanyloxolan-2-one
SMILESCC(C)(C)c1ccc(SC2CCOC2=O)cc1
InChIInChI=1S/C14H18O2S/c1-14(2,3)10-4-6-11(7-5-10)17-12-8-9-16-13(12)15/h4-7,12H,8-9H2,1-3H3
InChIKeyGDSCMZUEYROMBN-UHFFFAOYSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)sulfanyloxolan-2-one?
The IUPAC name of 3-(4-tert-butylphenyl)sulfanyloxolan-2-one (CID 4797532) is 3-(4-tert-butylphenyl)sulfanyloxolan-2-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)sulfanyloxolan-2-one?
The canonical SMILES for 3-(4-tert-butylphenyl)sulfanyloxolan-2-one is CC(C)(C)c1ccc(SC2CCOC2=O)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)sulfanyloxolan-2-one?
The InChIKey is GDSCMZUEYROMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-14(2,3)10-4-6-11(7-5-10)17-12-8-9-16-13(12)15/h4-7,12H,8-9H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)sulfanyloxolan-2-one?
3-(4-tert-butylphenyl)sulfanyloxolan-2-one has a molecular weight of 250.36 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)sulfanyloxolan-2-one is sourced from PubChem (CID 4797532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).