2-tert-butyl-3-deuteriothiophene;3-tert-butyl-2-deuteriothiophene;3-tert-butyl-4-deuteriothiophene;ethane;methane

C31H58S3 — CID 159586069

IUPAC2-tert-butyl-3-deuteriothiophene;3-tert-butyl-2-deuteriothiophene;3-tert-butyl-4-deuteriothiophene;ethane;methane
SMILESC.CC.CC.CC.[2H]c1ccsc1C(C)(C)C.[2H]c1cscc1C(C)(C)C.[2H]c1sccc1C(C)(C)C
InChIInChI=1S/3C8H12S.3C2H6.CH4/c2*1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7;3*1-2;/h3*4-6H,1-3H3;3*1-2H3;1H4/i6D;4D;5D;;;;
InChIKeyMJPZEYGEBNYKHC-OWRNAOEMSA-N
MW530.02 g/mol
LogP12.85
Rot. Bonds

About 2-tert-butyl-3-deuteriothiophene;3-tert-butyl-2-deuteriothiophene;3-tert-butyl-4-deuteriothiophene;ethane;methane

2-tert-butyl-3-deuteriothiophene;3-tert-butyl-2-deuteriothiophene;3-tert-butyl-4-deuteriothiophene;ethane;methane (PubChem CID 159586069) has the molecular formula C31H58S3 and a molecular weight of 530.02 g/mol. Its IUPAC name is 2-tert-butyl-3-deuteriothiophene;3-tert-butyl-2-deuteriothiophene;3-tert-butyl-4-deuteriothiophene;ethane;methane.

Molecular Properties

Compound Name2-tert-butyl-3-deuteriothiophene;3-tert-butyl-2-deuteriothiophene;3-tert-butyl-4-deuteriothiophene;ethane;methane
PubChem CID159586069
Molecular FormulaC31H58S3
Molecular Weight530.02 g/mol
Exact Mass529.39
IUPAC Name2-tert-butyl-3-deuteriothiophene;3-tert-butyl-2-deuteriothiophene;3-tert-butyl-4-deuteriothiophene;ethane;methane
SMILESC.CC.CC.CC.[2H]c1ccsc1C(C)(C)C.[2H]c1cscc1C(C)(C)C.[2H]c1sccc1C(C)(C)C
InChIInChI=1S/3C8H12S.3C2H6.CH4/c2*1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7;3*1-2;/h3*4-6H,1-3H3;3*1-2H3;1H4/i6D;4D;5D;;;;
InChIKeyMJPZEYGEBNYKHC-OWRNAOEMSA-N
XLogP12.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.02
LogP ≤ 512.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-tert-butyl-1H-imidazole;2-tert-butylthiophene;3-tert-butylthiophene
CID 167694355
ethane;2-thiophen-3-ylpropan-2-ol
CID 144659448
methyl 2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylacetate
CID 118798449
2-tert-butylthiophene;methanamine
CID 143976463
2,3-dimethyl-3-thiophen-3-ylbutan-2-amine
CID 18719736
2-amino-1-thiophen-2-yl-1-thiophen-3-ylethanol
CID 139027677
3-tert-butylpyridine;3-tert-butylthiophene
CID 159689171
(2R)-1,1,1-trifluoro-2-thiophen-3-ylpropan-2-amine
CID 131081620
2-tert-butylfuran;3-tert-butylfuran;1-tert-butyl-4-methylbenzene;2-tert-butylthiophene;3-tert-butylthiophene
CID 158122010
2-tert-butylthiophene;oxaldehyde
CID 175171370
4-amino-3,3-dimethyl-2-thiophen-3-ylbutan-2-ol
CID 127003873
3-(trifluoromethyl)thiophene
CID 2769441

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-deuteriothiophene;3-tert-butyl-2-deuteriothiophene;3-tert-butyl-4-deuteriothiophene;ethane;methane?
The IUPAC name of 2-tert-butyl-3-deuteriothiophene;3-tert-butyl-2-deuteriothiophene;3-tert-butyl-4-deuteriothiophene;ethane;methane (CID 159586069) is 2-tert-butyl-3-deuteriothiophene;3-tert-butyl-2-deuteriothiophene;3-tert-butyl-4-deuteriothiophene;ethane;methane.
What is the SMILES notation for 2-tert-butyl-3-deuteriothiophene;3-tert-butyl-2-deuteriothiophene;3-tert-butyl-4-deuteriothiophene;ethane;methane?
The canonical SMILES for 2-tert-butyl-3-deuteriothiophene;3-tert-butyl-2-deuteriothiophene;3-tert-butyl-4-deuteriothiophene;ethane;methane is C.CC.CC.CC.[2H]c1ccsc1C(C)(C)C.[2H]c1cscc1C(C)(C)C.[2H]c1sccc1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-deuteriothiophene;3-tert-butyl-2-deuteriothiophene;3-tert-butyl-4-deuteriothiophene;ethane;methane?
The InChIKey is MJPZEYGEBNYKHC-OWRNAOEMSA-N. The full InChI is InChI=1S/3C8H12S.3C2H6.CH4/c2*1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7;3*1-2;/h3*4-6H,1-3H3;3*1-2H3;1H4/i6D;4D;5D;;;;.
What are the key properties of 2-tert-butyl-3-deuteriothiophene;3-tert-butyl-2-deuteriothiophene;3-tert-butyl-4-deuteriothiophene;ethane;methane?
2-tert-butyl-3-deuteriothiophene;3-tert-butyl-2-deuteriothiophene;3-tert-butyl-4-deuteriothiophene;ethane;methane has a molecular weight of 530.02 g/mol, XLogP of 12.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-deuteriothiophene;3-tert-butyl-2-deuteriothiophene;3-tert-butyl-4-deuteriothiophene;ethane;methane is sourced from PubChem (CID 159586069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).