4-methoxy-4-propylthiane

C9H18OS — CID 166092156

IUPAC4-methoxy-4-propylthiane
SMILESCCCC1(OC)CCSCC1
InChIInChI=1S/C9H18OS/c1-3-4-9(10-2)5-7-11-8-6-9/h3-8H2,1-2H3
InChIKeyGIPDJFNXBRMWSK-UHFFFAOYSA-N
MW174.31 g/mol
LogP2.70
Rot. Bonds3

About 4-methoxy-4-propylthiane

4-methoxy-4-propylthiane (PubChem CID 166092156) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 4-methoxy-4-propylthiane.

Molecular Properties

Compound Name4-methoxy-4-propylthiane
PubChem CID166092156
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name4-methoxy-4-propylthiane
SMILESCCCC1(OC)CCSCC1
InChIInChI=1S/C9H18OS/c1-3-4-9(10-2)5-7-11-8-6-9/h3-8H2,1-2H3
InChIKeyGIPDJFNXBRMWSK-UHFFFAOYSA-N
XLogP2.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-propylthiane?
The IUPAC name of 4-methoxy-4-propylthiane (CID 166092156) is 4-methoxy-4-propylthiane.
What is the SMILES notation for 4-methoxy-4-propylthiane?
The canonical SMILES for 4-methoxy-4-propylthiane is CCCC1(OC)CCSCC1.
What is the InChIKey of 4-methoxy-4-propylthiane?
The InChIKey is GIPDJFNXBRMWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-3-4-9(10-2)5-7-11-8-6-9/h3-8H2,1-2H3.
What are the key properties of 4-methoxy-4-propylthiane?
4-methoxy-4-propylthiane has a molecular weight of 174.31 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-propylthiane is sourced from PubChem (CID 166092156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).