4-(3-methylbutoxy)thiane

C10H20OS — CID 171837473

IUPAC4-(3-methylbutoxy)thiane
SMILESCC(C)CCOC1CCSCC1
InChIInChI=1S/C10H20OS/c1-9(2)3-6-11-10-4-7-12-8-5-10/h9-10H,3-8H2,1-2H3
InChIKeyMNRQDYUDDONMSY-UHFFFAOYSA-N
MW188.34 g/mol
LogP2.94
Rot. Bonds4

About 4-(3-methylbutoxy)thiane

4-(3-methylbutoxy)thiane (PubChem CID 171837473) has the molecular formula C10H20OS and a molecular weight of 188.34 g/mol. Its IUPAC name is 4-(3-methylbutoxy)thiane.

Molecular Properties

Compound Name4-(3-methylbutoxy)thiane
PubChem CID171837473
Molecular FormulaC10H20OS
Molecular Weight188.34 g/mol
Exact Mass188.12
IUPAC Name4-(3-methylbutoxy)thiane
SMILESCC(C)CCOC1CCSCC1
InChIInChI=1S/C10H20OS/c1-9(2)3-6-11-10-4-7-12-8-5-10/h9-10H,3-8H2,1-2H3
InChIKeyMNRQDYUDDONMSY-UHFFFAOYSA-N
XLogP2.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutoxy)thiane?
The IUPAC name of 4-(3-methylbutoxy)thiane (CID 171837473) is 4-(3-methylbutoxy)thiane.
What is the SMILES notation for 4-(3-methylbutoxy)thiane?
The canonical SMILES for 4-(3-methylbutoxy)thiane is CC(C)CCOC1CCSCC1.
What is the InChIKey of 4-(3-methylbutoxy)thiane?
The InChIKey is MNRQDYUDDONMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20OS/c1-9(2)3-6-11-10-4-7-12-8-5-10/h9-10H,3-8H2,1-2H3.
What are the key properties of 4-(3-methylbutoxy)thiane?
4-(3-methylbutoxy)thiane has a molecular weight of 188.34 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutoxy)thiane is sourced from PubChem (CID 171837473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).