3-methyl-2-phenylbut-1-ene-1-thione

C11H12S — CID 12552721

IUPAC3-methyl-2-phenylbut-1-ene-1-thione
SMILESCC(C)C(=C=S)c1ccccc1
InChIInChI=1S/C11H12S/c1-9(2)11(8-12)10-6-4-3-5-7-10/h3-7,9H,1-2H3
InChIKeyNQPQAZBPAAOWNS-UHFFFAOYSA-N
MW176.28 g/mol
LogP3.32
Rot. Bonds2

About 3-methyl-2-phenylbut-1-ene-1-thione

3-methyl-2-phenylbut-1-ene-1-thione (PubChem CID 12552721) has the molecular formula C11H12S and a molecular weight of 176.28 g/mol. Its IUPAC name is 3-methyl-2-phenylbut-1-ene-1-thione.

Molecular Properties

Compound Name3-methyl-2-phenylbut-1-ene-1-thione
PubChem CID12552721
Molecular FormulaC11H12S
Molecular Weight176.28 g/mol
Exact Mass176.07
IUPAC Name3-methyl-2-phenylbut-1-ene-1-thione
SMILESCC(C)C(=C=S)c1ccccc1
InChIInChI=1S/C11H12S/c1-9(2)11(8-12)10-6-4-3-5-7-10/h3-7,9H,1-2H3
InChIKeyNQPQAZBPAAOWNS-UHFFFAOYSA-N
XLogP3.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4-methyl-1-phenylpenta-1,2-dien-3-yl)benzene
CID 10633480
(2,3-dimethyl-1-phenylbut-1-enyl)benzene
CID 15438795
2-phenyl-3-sulfanylideneprop-2-enenitrile
CID 12552733
2-amino-1-phenylpropane-1-thione
CID 175332541
(Z)-3,4-diphenylhex-3-ene-2,5-diol
CID 11346209
(Z)-4-methyl-3-phenylpent-2-enenitrile
CID 23262622
(E)-4-methyl-3-phenylpent-2-enenitrile
CID 13354635
1-cyanoethyl benzenecarbodithioate
CID 59751186
2-(2-methyl-1-phenylpropylidene)propanedioic acid
CID 90121781
2-methyl-1-phenylpropan-1-one;1-phenylethanone
CID 162124258
[(3E,7E)-2,9-dimethyl-7-phenyldeca-3,7-dien-5-yn-4-yl]benzene
CID 5378828
4-oxo-2,3-diphenylbut-3-enenitrile
CID 123689910

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-phenylbut-1-ene-1-thione?
The IUPAC name of 3-methyl-2-phenylbut-1-ene-1-thione (CID 12552721) is 3-methyl-2-phenylbut-1-ene-1-thione.
What is the SMILES notation for 3-methyl-2-phenylbut-1-ene-1-thione?
The canonical SMILES for 3-methyl-2-phenylbut-1-ene-1-thione is CC(C)C(=C=S)c1ccccc1.
What is the InChIKey of 3-methyl-2-phenylbut-1-ene-1-thione?
The InChIKey is NQPQAZBPAAOWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12S/c1-9(2)11(8-12)10-6-4-3-5-7-10/h3-7,9H,1-2H3.
What are the key properties of 3-methyl-2-phenylbut-1-ene-1-thione?
3-methyl-2-phenylbut-1-ene-1-thione has a molecular weight of 176.28 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-phenylbut-1-ene-1-thione is sourced from PubChem (CID 12552721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).