tert-butyl 2-(3-hydroxythiolan-3-yl)acetate;ethane

C12H24O3S — CID 142327847

IUPACtert-butyl 2-(3-hydroxythiolan-3-yl)acetate;ethane
SMILESCC.CC(C)(C)OC(=O)CC1(O)CCSC1
InChIInChI=1S/C10H18O3S.C2H6/c1-9(2,3)13-8(11)6-10(12)4-5-14-7-10;1-2/h12H,4-7H2,1-3H3;1-2H3
InChIKeyJYAHXOPQBQQLAV-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.61
Rot. Bonds2

About tert-butyl 2-(3-hydroxythiolan-3-yl)acetate;ethane

tert-butyl 2-(3-hydroxythiolan-3-yl)acetate;ethane (PubChem CID 142327847) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is tert-butyl 2-(3-hydroxythiolan-3-yl)acetate;ethane.

Molecular Properties

Compound Nametert-butyl 2-(3-hydroxythiolan-3-yl)acetate;ethane
PubChem CID142327847
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC Nametert-butyl 2-(3-hydroxythiolan-3-yl)acetate;ethane
SMILESCC.CC(C)(C)OC(=O)CC1(O)CCSC1
InChIInChI=1S/C10H18O3S.C2H6/c1-9(2,3)13-8(11)6-10(12)4-5-14-7-10;1-2/h12H,4-7H2,1-3H3;1-2H3
InChIKeyJYAHXOPQBQQLAV-UHFFFAOYSA-N
XLogP2.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-hydroxythiolan-3-yl)acetate;ethane?
The IUPAC name of tert-butyl 2-(3-hydroxythiolan-3-yl)acetate;ethane (CID 142327847) is tert-butyl 2-(3-hydroxythiolan-3-yl)acetate;ethane.
What is the SMILES notation for tert-butyl 2-(3-hydroxythiolan-3-yl)acetate;ethane?
The canonical SMILES for tert-butyl 2-(3-hydroxythiolan-3-yl)acetate;ethane is CC.CC(C)(C)OC(=O)CC1(O)CCSC1.
What is the InChIKey of tert-butyl 2-(3-hydroxythiolan-3-yl)acetate;ethane?
The InChIKey is JYAHXOPQBQQLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S.C2H6/c1-9(2,3)13-8(11)6-10(12)4-5-14-7-10;1-2/h12H,4-7H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 2-(3-hydroxythiolan-3-yl)acetate;ethane?
tert-butyl 2-(3-hydroxythiolan-3-yl)acetate;ethane has a molecular weight of 248.39 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-hydroxythiolan-3-yl)acetate;ethane is sourced from PubChem (CID 142327847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).