2,4-di(propan-2-yl)-1,3-thiazole;2,4-di(propan-2-yl)thiophene;2,5-di(propan-2-yl)thiophene;methane

C31H55NS3 — CID 161353337

IUPAC2,4-di(propan-2-yl)-1,3-thiazole;2,4-di(propan-2-yl)thiophene;2,5-di(propan-2-yl)thiophene;methane
SMILESC.C.CC(C)c1ccc(C(C)C)s1.CC(C)c1csc(C(C)C)c1.CC(C)c1csc(C(C)C)n1
InChIInChI=1S/2C10H16S.C9H15NS.2CH4/c1-7(2)9-5-10(8(3)4)11-6-9;1-7(2)9-5-6-10(11-9)8(3)4;1-6(2)8-5-11-9(10-8)7(3)4;;/h2*5-8H,1-4H3;5-7H,1-4H3;2*1H4
InChIKeyVOFDEMAQUWADCQ-UHFFFAOYSA-N
MW537.99 g/mol
LogP12.65
Rot. Bonds6

About 2,4-di(propan-2-yl)-1,3-thiazole;2,4-di(propan-2-yl)thiophene;2,5-di(propan-2-yl)thiophene;methane

2,4-di(propan-2-yl)-1,3-thiazole;2,4-di(propan-2-yl)thiophene;2,5-di(propan-2-yl)thiophene;methane (PubChem CID 161353337) has the molecular formula C31H55NS3 and a molecular weight of 537.99 g/mol. Its IUPAC name is 2,4-di(propan-2-yl)-1,3-thiazole;2,4-di(propan-2-yl)thiophene;2,5-di(propan-2-yl)thiophene;methane.

Molecular Properties

Compound Name2,4-di(propan-2-yl)-1,3-thiazole;2,4-di(propan-2-yl)thiophene;2,5-di(propan-2-yl)thiophene;methane
PubChem CID161353337
Molecular FormulaC31H55NS3
Molecular Weight537.99 g/mol
Exact Mass537.35
IUPAC Name2,4-di(propan-2-yl)-1,3-thiazole;2,4-di(propan-2-yl)thiophene;2,5-di(propan-2-yl)thiophene;methane
SMILESC.C.CC(C)c1ccc(C(C)C)s1.CC(C)c1csc(C(C)C)c1.CC(C)c1csc(C(C)C)n1
InChIInChI=1S/2C10H16S.C9H15NS.2CH4/c1-7(2)9-5-10(8(3)4)11-6-9;1-7(2)9-5-6-10(11-9)8(3)4;1-6(2)8-5-11-9(10-8)7(3)4;;/h2*5-8H,1-4H3;5-7H,1-4H3;2*1H4
InChIKeyVOFDEMAQUWADCQ-UHFFFAOYSA-N
XLogP12.65
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.99
LogP ≤ 512.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,4-di(propan-2-yl)-1,3-thiazole;2,4-di(propan-2-yl)thiophene;2,5-di(propan-2-yl)thiophene;methane?
The IUPAC name of 2,4-di(propan-2-yl)-1,3-thiazole;2,4-di(propan-2-yl)thiophene;2,5-di(propan-2-yl)thiophene;methane (CID 161353337) is 2,4-di(propan-2-yl)-1,3-thiazole;2,4-di(propan-2-yl)thiophene;2,5-di(propan-2-yl)thiophene;methane.
What is the SMILES notation for 2,4-di(propan-2-yl)-1,3-thiazole;2,4-di(propan-2-yl)thiophene;2,5-di(propan-2-yl)thiophene;methane?
The canonical SMILES for 2,4-di(propan-2-yl)-1,3-thiazole;2,4-di(propan-2-yl)thiophene;2,5-di(propan-2-yl)thiophene;methane is C.C.CC(C)c1ccc(C(C)C)s1.CC(C)c1csc(C(C)C)c1.CC(C)c1csc(C(C)C)n1.
What is the InChIKey of 2,4-di(propan-2-yl)-1,3-thiazole;2,4-di(propan-2-yl)thiophene;2,5-di(propan-2-yl)thiophene;methane?
The InChIKey is VOFDEMAQUWADCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H16S.C9H15NS.2CH4/c1-7(2)9-5-10(8(3)4)11-6-9;1-7(2)9-5-6-10(11-9)8(3)4;1-6(2)8-5-11-9(10-8)7(3)4;;/h2*5-8H,1-4H3;5-7H,1-4H3;2*1H4.
What are the key properties of 2,4-di(propan-2-yl)-1,3-thiazole;2,4-di(propan-2-yl)thiophene;2,5-di(propan-2-yl)thiophene;methane?
2,4-di(propan-2-yl)-1,3-thiazole;2,4-di(propan-2-yl)thiophene;2,5-di(propan-2-yl)thiophene;methane has a molecular weight of 537.99 g/mol, XLogP of 12.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-di(propan-2-yl)-1,3-thiazole;2,4-di(propan-2-yl)thiophene;2,5-di(propan-2-yl)thiophene;methane is sourced from PubChem (CID 161353337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).