1-(2,3,4,5-tetramethylphenyl)butane-1-thione

C14H20S — CID 167152155

IUPAC1-(2,3,4,5-tetramethylphenyl)butane-1-thione
SMILESCCCC(=S)c1cc(C)c(C)c(C)c1C
InChIInChI=1S/C14H20S/c1-6-7-14(15)13-8-9(2)10(3)11(4)12(13)5/h8H,6-7H2,1-5H3
InChIKeyUJWDXGRSHGZNCD-UHFFFAOYSA-N
MW220.38 g/mol
LogP4.44
Rot. Bonds3

About 1-(2,3,4,5-tetramethylphenyl)butane-1-thione

1-(2,3,4,5-tetramethylphenyl)butane-1-thione (PubChem CID 167152155) has the molecular formula C14H20S and a molecular weight of 220.38 g/mol. Its IUPAC name is 1-(2,3,4,5-tetramethylphenyl)butane-1-thione.

Molecular Properties

Compound Name1-(2,3,4,5-tetramethylphenyl)butane-1-thione
PubChem CID167152155
Molecular FormulaC14H20S
Molecular Weight220.38 g/mol
Exact Mass220.13
IUPAC Name1-(2,3,4,5-tetramethylphenyl)butane-1-thione
SMILESCCCC(=S)c1cc(C)c(C)c(C)c1C
InChIInChI=1S/C14H20S/c1-6-7-14(15)13-8-9(2)10(3)11(4)12(13)5/h8H,6-7H2,1-5H3
InChIKeyUJWDXGRSHGZNCD-UHFFFAOYSA-N
XLogP4.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.38
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5-tetramethylphenyl)butane-1-thione?
The IUPAC name of 1-(2,3,4,5-tetramethylphenyl)butane-1-thione (CID 167152155) is 1-(2,3,4,5-tetramethylphenyl)butane-1-thione.
What is the SMILES notation for 1-(2,3,4,5-tetramethylphenyl)butane-1-thione?
The canonical SMILES for 1-(2,3,4,5-tetramethylphenyl)butane-1-thione is CCCC(=S)c1cc(C)c(C)c(C)c1C.
What is the InChIKey of 1-(2,3,4,5-tetramethylphenyl)butane-1-thione?
The InChIKey is UJWDXGRSHGZNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20S/c1-6-7-14(15)13-8-9(2)10(3)11(4)12(13)5/h8H,6-7H2,1-5H3.
What are the key properties of 1-(2,3,4,5-tetramethylphenyl)butane-1-thione?
1-(2,3,4,5-tetramethylphenyl)butane-1-thione has a molecular weight of 220.38 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5-tetramethylphenyl)butane-1-thione is sourced from PubChem (CID 167152155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).