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

C10H18O6S — CID 71102226

IUPAC3-hydroxy-6,6-bis(hydroxymethyl)-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one
SMILESCSCCC1(O)OCC(CO)(CO)COC1=O
InChIInChI=1S/C10H18O6S/c1-17-3-2-10(14)8(13)15-6-9(4-11,5-12)7-16-10/h11-12,14H,2-7H2,1H3
InChIKeyCCVNMERCSMJNIN-UHFFFAOYSA-N
MW266.31 g/mol
LogP-1.03
Rot. Bonds5

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

3-hydroxy-6,6-bis(hydroxymethyl)-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one (PubChem CID 71102226) has the molecular formula C10H18O6S and a molecular weight of 266.31 g/mol. Its IUPAC name is 3-hydroxy-6,6-bis(hydroxymethyl)-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one.

Molecular Properties

Compound Name3-hydroxy-6,6-bis(hydroxymethyl)-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one
PubChem CID71102226
Molecular FormulaC10H18O6S
Molecular Weight266.31 g/mol
Exact Mass266.08
IUPAC Name3-hydroxy-6,6-bis(hydroxymethyl)-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one
SMILESCSCCC1(O)OCC(CO)(CO)COC1=O
InChIInChI=1S/C10H18O6S/c1-17-3-2-10(14)8(13)15-6-9(4-11,5-12)7-16-10/h11-12,14H,2-7H2,1H3
InChIKeyCCVNMERCSMJNIN-UHFFFAOYSA-N
XLogP-1.03
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 5-1.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6,6-bis(hydroxymethyl)-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one?
The IUPAC name of 3-hydroxy-6,6-bis(hydroxymethyl)-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one (CID 71102226) is 3-hydroxy-6,6-bis(hydroxymethyl)-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one.
What is the SMILES notation for 3-hydroxy-6,6-bis(hydroxymethyl)-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one?
The canonical SMILES for 3-hydroxy-6,6-bis(hydroxymethyl)-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one is CSCCC1(O)OCC(CO)(CO)COC1=O.
What is the InChIKey of 3-hydroxy-6,6-bis(hydroxymethyl)-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one?
The InChIKey is CCVNMERCSMJNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O6S/c1-17-3-2-10(14)8(13)15-6-9(4-11,5-12)7-16-10/h11-12,14H,2-7H2,1H3.
What are the key properties of 3-hydroxy-6,6-bis(hydroxymethyl)-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one?
3-hydroxy-6,6-bis(hydroxymethyl)-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one has a molecular weight of 266.31 g/mol, XLogP of -1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6,6-bis(hydroxymethyl)-3-(2-methylsulfanylethyl)-1,4-dioxepan-2-one is sourced from PubChem (CID 71102226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).