3-methyl-1-(4-methylphenyl)butane-2-thione

C12H16S — CID 162185157

IUPAC3-methyl-1-(4-methylphenyl)butane-2-thione
SMILESCc1ccc(CC(=S)C(C)C)cc1
InChIInChI=1S/C12H16S/c1-9(2)12(13)8-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3
InChIKeyZPOGRGPLBHCJEV-UHFFFAOYSA-N
MW192.33 g/mol
LogP3.56
Rot. Bonds3

About 3-methyl-1-(4-methylphenyl)butane-2-thione

3-methyl-1-(4-methylphenyl)butane-2-thione (PubChem CID 162185157) has the molecular formula C12H16S and a molecular weight of 192.33 g/mol. Its IUPAC name is 3-methyl-1-(4-methylphenyl)butane-2-thione.

Molecular Properties

Compound Name3-methyl-1-(4-methylphenyl)butane-2-thione
PubChem CID162185157
Molecular FormulaC12H16S
Molecular Weight192.33 g/mol
Exact Mass192.10
IUPAC Name3-methyl-1-(4-methylphenyl)butane-2-thione
SMILESCc1ccc(CC(=S)C(C)C)cc1
InChIInChI=1S/C12H16S/c1-9(2)12(13)8-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3
InChIKeyZPOGRGPLBHCJEV-UHFFFAOYSA-N
XLogP3.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.33
LogP ≤ 53.56
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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Related Compounds

1-(4-bromophenyl)-3-methylbutane-2-thione
CID 57012417
1-methyl-4-(2-propan-2-ylbut-2-enyl)benzene
CID 123349804
1-(4-methylphenyl)-3-[4-(2-methylpropyl)phenyl]propan-2-one
CID 159697261
N-(2-hydroxypropyl)-2-(4-methylphenyl)acetamide
CID 43418404
[[2-(4-methylphenyl)ethanethioyl]amino]carbamic acid
CID 19858409
4-amino-3-methyl-1-(4-methylphenyl)pentan-2-one
CID 116612281
3-(methylamino)-1-(4-methylphenyl)butan-2-one
CID 116565005
N-[(2R)-2-hydroxypropyl]-2-(4-methylphenyl)acetamide
CID 83032531
ethenol;1-methyl-4-(2-methylpropyl)benzene
CID 163264631
1,5-bis(4-methylphenyl)pentane-2,4-dione
CID 158369503
1-(4-methylphenyl)-3-propan-2-ylsulfanylpropan-2-one
CID 65134686
N-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-2-(4-methylphenyl)acetamide
CID 92680005

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methylphenyl)butane-2-thione?
The IUPAC name of 3-methyl-1-(4-methylphenyl)butane-2-thione (CID 162185157) is 3-methyl-1-(4-methylphenyl)butane-2-thione.
What is the SMILES notation for 3-methyl-1-(4-methylphenyl)butane-2-thione?
The canonical SMILES for 3-methyl-1-(4-methylphenyl)butane-2-thione is Cc1ccc(CC(=S)C(C)C)cc1.
What is the InChIKey of 3-methyl-1-(4-methylphenyl)butane-2-thione?
The InChIKey is ZPOGRGPLBHCJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16S/c1-9(2)12(13)8-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3.
What are the key properties of 3-methyl-1-(4-methylphenyl)butane-2-thione?
3-methyl-1-(4-methylphenyl)butane-2-thione has a molecular weight of 192.33 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methylphenyl)butane-2-thione is sourced from PubChem (CID 162185157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).