3-(methoxymethyl)-5,5-dimethylthian-3-ol

C9H18O2S — CID 79946547

IUPAC3-(methoxymethyl)-5,5-dimethylthian-3-ol
SMILESCOCC1(O)CSCC(C)(C)C1
InChIInChI=1S/C9H18O2S/c1-8(2)4-9(10,5-11-3)7-12-6-8/h10H,4-7H2,1-3H3
InChIKeyPGJPXSCJKHDKDP-UHFFFAOYSA-N
MW190.31 g/mol
LogP1.53
Rot. Bonds2

About 3-(methoxymethyl)-5,5-dimethylthian-3-ol

3-(methoxymethyl)-5,5-dimethylthian-3-ol (PubChem CID 79946547) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is 3-(methoxymethyl)-5,5-dimethylthian-3-ol.

Molecular Properties

Compound Name3-(methoxymethyl)-5,5-dimethylthian-3-ol
PubChem CID79946547
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name3-(methoxymethyl)-5,5-dimethylthian-3-ol
SMILESCOCC1(O)CSCC(C)(C)C1
InChIInChI=1S/C9H18O2S/c1-8(2)4-9(10,5-11-3)7-12-6-8/h10H,4-7H2,1-3H3
InChIKeyPGJPXSCJKHDKDP-UHFFFAOYSA-N
XLogP1.53
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-5,5-dimethylthian-3-ol?
The IUPAC name of 3-(methoxymethyl)-5,5-dimethylthian-3-ol (CID 79946547) is 3-(methoxymethyl)-5,5-dimethylthian-3-ol.
What is the SMILES notation for 3-(methoxymethyl)-5,5-dimethylthian-3-ol?
The canonical SMILES for 3-(methoxymethyl)-5,5-dimethylthian-3-ol is COCC1(O)CSCC(C)(C)C1.
What is the InChIKey of 3-(methoxymethyl)-5,5-dimethylthian-3-ol?
The InChIKey is PGJPXSCJKHDKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-8(2)4-9(10,5-11-3)7-12-6-8/h10H,4-7H2,1-3H3.
What are the key properties of 3-(methoxymethyl)-5,5-dimethylthian-3-ol?
3-(methoxymethyl)-5,5-dimethylthian-3-ol has a molecular weight of 190.31 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-5,5-dimethylthian-3-ol is sourced from PubChem (CID 79946547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).