3-(3,3-dimethylbutylsulfanylmethyl)-3-methyloxetane

C11H22OS — CID 139320655

IUPAC3-(3,3-dimethylbutylsulfanylmethyl)-3-methyloxetane
SMILESCC(C)(C)CCSCC1(C)COC1
InChIInChI=1S/C11H22OS/c1-10(2,3)5-6-13-9-11(4)7-12-8-11/h5-9H2,1-4H3
InChIKeyPYVLJTIUTZYMED-UHFFFAOYSA-N
MW202.36 g/mol
LogP3.19
Rot. Bonds4

About 3-(3,3-dimethylbutylsulfanylmethyl)-3-methyloxetane

3-(3,3-dimethylbutylsulfanylmethyl)-3-methyloxetane (PubChem CID 139320655) has the molecular formula C11H22OS and a molecular weight of 202.36 g/mol. Its IUPAC name is 3-(3,3-dimethylbutylsulfanylmethyl)-3-methyloxetane.

Molecular Properties

Compound Name3-(3,3-dimethylbutylsulfanylmethyl)-3-methyloxetane
PubChem CID139320655
Molecular FormulaC11H22OS
Molecular Weight202.36 g/mol
Exact Mass202.14
IUPAC Name3-(3,3-dimethylbutylsulfanylmethyl)-3-methyloxetane
SMILESCC(C)(C)CCSCC1(C)COC1
InChIInChI=1S/C11H22OS/c1-10(2,3)5-6-13-9-11(4)7-12-8-11/h5-9H2,1-4H3
InChIKeyPYVLJTIUTZYMED-UHFFFAOYSA-N
XLogP3.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.36
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-(3,3-dimethylbutylsulfanylmethyl)-3-methyloxetane?
The IUPAC name of 3-(3,3-dimethylbutylsulfanylmethyl)-3-methyloxetane (CID 139320655) is 3-(3,3-dimethylbutylsulfanylmethyl)-3-methyloxetane.
What is the SMILES notation for 3-(3,3-dimethylbutylsulfanylmethyl)-3-methyloxetane?
The canonical SMILES for 3-(3,3-dimethylbutylsulfanylmethyl)-3-methyloxetane is CC(C)(C)CCSCC1(C)COC1.
What is the InChIKey of 3-(3,3-dimethylbutylsulfanylmethyl)-3-methyloxetane?
The InChIKey is PYVLJTIUTZYMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS/c1-10(2,3)5-6-13-9-11(4)7-12-8-11/h5-9H2,1-4H3.
What are the key properties of 3-(3,3-dimethylbutylsulfanylmethyl)-3-methyloxetane?
3-(3,3-dimethylbutylsulfanylmethyl)-3-methyloxetane has a molecular weight of 202.36 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutylsulfanylmethyl)-3-methyloxetane is sourced from PubChem (CID 139320655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).