3-hydroxy-6,6-dimethyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one

C10H18O4S — CID 59514938

IUPAC3-hydroxy-6,6-dimethyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one
SMILESCSCCC1(O)OCC(C)(C)COC1=O
InChIInChI=1S/C10H18O4S/c1-9(2)6-13-8(11)10(12,14-7-9)4-5-15-3/h12H,4-7H2,1-3H3
InChIKeyANSGMKOGXIPQKH-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.03
Rot. Bonds3

About 3-hydroxy-6,6-dimethyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one

3-hydroxy-6,6-dimethyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one (PubChem CID 59514938) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is 3-hydroxy-6,6-dimethyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one.

Molecular Properties

Compound Name3-hydroxy-6,6-dimethyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one
PubChem CID59514938
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name3-hydroxy-6,6-dimethyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one
SMILESCSCCC1(O)OCC(C)(C)COC1=O
InChIInChI=1S/C10H18O4S/c1-9(2)6-13-8(11)10(12,14-7-9)4-5-15-3/h12H,4-7H2,1-3H3
InChIKeyANSGMKOGXIPQKH-UHFFFAOYSA-N
XLogP1.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6,6-dimethyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one?
The IUPAC name of 3-hydroxy-6,6-dimethyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one (CID 59514938) is 3-hydroxy-6,6-dimethyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one.
What is the SMILES notation for 3-hydroxy-6,6-dimethyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one?
The canonical SMILES for 3-hydroxy-6,6-dimethyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one is CSCCC1(O)OCC(C)(C)COC1=O.
What is the InChIKey of 3-hydroxy-6,6-dimethyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one?
The InChIKey is ANSGMKOGXIPQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-9(2)6-13-8(11)10(12,14-7-9)4-5-15-3/h12H,4-7H2,1-3H3.
What are the key properties of 3-hydroxy-6,6-dimethyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one?
3-hydroxy-6,6-dimethyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one has a molecular weight of 234.32 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6,6-dimethyl-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one is sourced from PubChem (CID 59514938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).