5,5-dimethyl-3-(propoxymethyl)thian-3-ol

C11H22O2S — CID 79946463

IUPAC5,5-dimethyl-3-(propoxymethyl)thian-3-ol
SMILESCCCOCC1(O)CSCC(C)(C)C1
InChIInChI=1S/C11H22O2S/c1-4-5-13-7-11(12)6-10(2,3)8-14-9-11/h12H,4-9H2,1-3H3
InChIKeyXOGDNSBOUOZRDU-UHFFFAOYSA-N
MW218.36 g/mol
LogP2.31
Rot. Bonds4

About 5,5-dimethyl-3-(propoxymethyl)thian-3-ol

5,5-dimethyl-3-(propoxymethyl)thian-3-ol (PubChem CID 79946463) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is 5,5-dimethyl-3-(propoxymethyl)thian-3-ol.

Molecular Properties

Compound Name5,5-dimethyl-3-(propoxymethyl)thian-3-ol
PubChem CID79946463
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC Name5,5-dimethyl-3-(propoxymethyl)thian-3-ol
SMILESCCCOCC1(O)CSCC(C)(C)C1
InChIInChI=1S/C11H22O2S/c1-4-5-13-7-11(12)6-10(2,3)8-14-9-11/h12H,4-9H2,1-3H3
InChIKeyXOGDNSBOUOZRDU-UHFFFAOYSA-N
XLogP2.31
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(propoxymethyl)thian-3-ol?
The IUPAC name of 5,5-dimethyl-3-(propoxymethyl)thian-3-ol (CID 79946463) is 5,5-dimethyl-3-(propoxymethyl)thian-3-ol.
What is the SMILES notation for 5,5-dimethyl-3-(propoxymethyl)thian-3-ol?
The canonical SMILES for 5,5-dimethyl-3-(propoxymethyl)thian-3-ol is CCCOCC1(O)CSCC(C)(C)C1.
What is the InChIKey of 5,5-dimethyl-3-(propoxymethyl)thian-3-ol?
The InChIKey is XOGDNSBOUOZRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S/c1-4-5-13-7-11(12)6-10(2,3)8-14-9-11/h12H,4-9H2,1-3H3.
What are the key properties of 5,5-dimethyl-3-(propoxymethyl)thian-3-ol?
5,5-dimethyl-3-(propoxymethyl)thian-3-ol has a molecular weight of 218.36 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(propoxymethyl)thian-3-ol is sourced from PubChem (CID 79946463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).