3,5-bis(tert-butylsulfanylmethyl)oxolan-2-one

C14H26O2S2 — CID 19378138

IUPAC3,5-bis(tert-butylsulfanylmethyl)oxolan-2-one
SMILESCC(C)(C)SCC1CC(CSC(C)(C)C)C(=O)O1
InChIInChI=1S/C14H26O2S2/c1-13(2,3)17-8-10-7-11(16-12(10)15)9-18-14(4,5)6/h10-11H,7-9H2,1-6H3
InChIKeyMHGJFXSBNMVHNN-UHFFFAOYSA-N
MW290.49 g/mol
LogP3.98
Rot. Bonds4

About 3,5-bis(tert-butylsulfanylmethyl)oxolan-2-one

3,5-bis(tert-butylsulfanylmethyl)oxolan-2-one (PubChem CID 19378138) has the molecular formula C14H26O2S2 and a molecular weight of 290.49 g/mol. Its IUPAC name is 3,5-bis(tert-butylsulfanylmethyl)oxolan-2-one.

Molecular Properties

Compound Name3,5-bis(tert-butylsulfanylmethyl)oxolan-2-one
PubChem CID19378138
Molecular FormulaC14H26O2S2
Molecular Weight290.49 g/mol
Exact Mass290.14
IUPAC Name3,5-bis(tert-butylsulfanylmethyl)oxolan-2-one
SMILESCC(C)(C)SCC1CC(CSC(C)(C)C)C(=O)O1
InChIInChI=1S/C14H26O2S2/c1-13(2,3)17-8-10-7-11(16-12(10)15)9-18-14(4,5)6/h10-11H,7-9H2,1-6H3
InChIKeyMHGJFXSBNMVHNN-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.49
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(tert-butylsulfanylmethyl)oxolan-2-one?
The IUPAC name of 3,5-bis(tert-butylsulfanylmethyl)oxolan-2-one (CID 19378138) is 3,5-bis(tert-butylsulfanylmethyl)oxolan-2-one.
What is the SMILES notation for 3,5-bis(tert-butylsulfanylmethyl)oxolan-2-one?
The canonical SMILES for 3,5-bis(tert-butylsulfanylmethyl)oxolan-2-one is CC(C)(C)SCC1CC(CSC(C)(C)C)C(=O)O1.
What is the InChIKey of 3,5-bis(tert-butylsulfanylmethyl)oxolan-2-one?
The InChIKey is MHGJFXSBNMVHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2S2/c1-13(2,3)17-8-10-7-11(16-12(10)15)9-18-14(4,5)6/h10-11H,7-9H2,1-6H3.
What are the key properties of 3,5-bis(tert-butylsulfanylmethyl)oxolan-2-one?
3,5-bis(tert-butylsulfanylmethyl)oxolan-2-one has a molecular weight of 290.49 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(tert-butylsulfanylmethyl)oxolan-2-one is sourced from PubChem (CID 19378138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).