4,4-di(propan-2-yl)thiane

C11H22S — CID 21069098

IUPAC4,4-di(propan-2-yl)thiane
SMILESCC(C)C1(C(C)C)CCSCC1
InChIInChI=1S/C11H22S/c1-9(2)11(10(3)4)5-7-12-8-6-11/h9-10H,5-8H2,1-4H3
InChIKeyFVSFMIRNYRFJGK-UHFFFAOYSA-N
MW186.36 g/mol
LogP3.81
Rot. Bonds2

About 4,4-di(propan-2-yl)thiane

4,4-di(propan-2-yl)thiane (PubChem CID 21069098) has the molecular formula C11H22S and a molecular weight of 186.36 g/mol. Its IUPAC name is 4,4-di(propan-2-yl)thiane.

Molecular Properties

Compound Name4,4-di(propan-2-yl)thiane
PubChem CID21069098
Molecular FormulaC11H22S
Molecular Weight186.36 g/mol
Exact Mass186.14
IUPAC Name4,4-di(propan-2-yl)thiane
SMILESCC(C)C1(C(C)C)CCSCC1
InChIInChI=1S/C11H22S/c1-9(2)11(10(3)4)5-7-12-8-6-11/h9-10H,5-8H2,1-4H3
InChIKeyFVSFMIRNYRFJGK-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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Related Compounds

2H-Thiopyran, 4-(1,1-dimethylethyl)tetrahydro-
CID 423307
2,4,4-Trimethylthiane
CID 21720055
3,3,5-Trimethylthiane
CID 21720059
2,2,4-Trimethylthiane
CID 21720163
(3S,4R)-3,4-Dimethylthiane
CID 71394534
4-Tert-butylthiane 1-oxide
CID 12460486
Tetramethylthiane
CID 54205534
Cis-3,4-dimethylthiane
CID 22212478
3,4-Dimethyltetrahydro-2H-thiopyran
CID 22212479
Trans-3,4-dimethylthiane
CID 534713
2H-Thiopyran, tetrahydro-3,4-dimethyl-, cis-
CID 643433
4-Tert-butylthian-1-ium
CID 58542117

Frequently Asked Questions

What is the IUPAC name of 4,4-di(propan-2-yl)thiane?
The IUPAC name of 4,4-di(propan-2-yl)thiane (CID 21069098) is 4,4-di(propan-2-yl)thiane.
What is the SMILES notation for 4,4-di(propan-2-yl)thiane?
The canonical SMILES for 4,4-di(propan-2-yl)thiane is CC(C)C1(C(C)C)CCSCC1.
What is the InChIKey of 4,4-di(propan-2-yl)thiane?
The InChIKey is FVSFMIRNYRFJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22S/c1-9(2)11(10(3)4)5-7-12-8-6-11/h9-10H,5-8H2,1-4H3.
What are the key properties of 4,4-di(propan-2-yl)thiane?
4,4-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 4,4-di(propan-2-yl)thiane is sourced from PubChem (CID 21069098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).