3,3-di(propan-2-yl)thiane

C11H22S — CID 59129253

IUPAC3,3-di(propan-2-yl)thiane
SMILESCC(C)C1(C(C)C)CCCSC1
InChIInChI=1S/C11H22S/c1-9(2)11(10(3)4)6-5-7-12-8-11/h9-10H,5-8H2,1-4H3
InChIKeyIMSVCWYOFGDGFC-UHFFFAOYSA-N
MW186.36 g/mol
LogP3.81
Rot. Bonds2

About 3,3-di(propan-2-yl)thiane

3,3-di(propan-2-yl)thiane (PubChem CID 59129253) has the molecular formula C11H22S and a molecular weight of 186.36 g/mol. Its IUPAC name is 3,3-di(propan-2-yl)thiane.

Molecular Properties

Compound Name3,3-di(propan-2-yl)thiane
PubChem CID59129253
Molecular FormulaC11H22S
Molecular Weight186.36 g/mol
Exact Mass186.14
IUPAC Name3,3-di(propan-2-yl)thiane
SMILESCC(C)C1(C(C)C)CCCSC1
InChIInChI=1S/C11H22S/c1-9(2)11(10(3)4)6-5-7-12-8-11/h9-10H,5-8H2,1-4H3
InChIKeyIMSVCWYOFGDGFC-UHFFFAOYSA-N
XLogP3.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.36
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-di(propan-2-yl)thiane?
The IUPAC name of 3,3-di(propan-2-yl)thiane (CID 59129253) is 3,3-di(propan-2-yl)thiane.
What is the SMILES notation for 3,3-di(propan-2-yl)thiane?
The canonical SMILES for 3,3-di(propan-2-yl)thiane is CC(C)C1(C(C)C)CCCSC1.
What is the InChIKey of 3,3-di(propan-2-yl)thiane?
The InChIKey is IMSVCWYOFGDGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22S/c1-9(2)11(10(3)4)6-5-7-12-8-11/h9-10H,5-8H2,1-4H3.
What are the key properties of 3,3-di(propan-2-yl)thiane?
3,3-di(propan-2-yl)thiane has a molecular weight of 186.36 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-di(propan-2-yl)thiane is sourced from PubChem (CID 59129253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).