4-[(1E)-3-methylbuta-1,3-dienyl]benzenethiol

C11H12S — CID 142934935

IUPAC4-[(1E)-3-methylbuta-1,3-dienyl]benzenethiol
SMILESC=C(C)/C=C/c1ccc(S)cc1
InChIInChI=1S/C11H12S/c1-9(2)3-4-10-5-7-11(12)8-6-10/h3-8,12H,1H2,2H3/b4-3+
InChIKeyAAQADZIMGPFOOC-ONEGZZNKSA-N
MW176.28 g/mol
LogP3.56
Rot. Bonds2

About 4-[(1E)-3-methylbuta-1,3-dienyl]benzenethiol

4-[(1E)-3-methylbuta-1,3-dienyl]benzenethiol (PubChem CID 142934935) has the molecular formula C11H12S and a molecular weight of 176.28 g/mol. Its IUPAC name is 4-[(1E)-3-methylbuta-1,3-dienyl]benzenethiol.

Molecular Properties

Compound Name4-[(1E)-3-methylbuta-1,3-dienyl]benzenethiol
PubChem CID142934935
Molecular FormulaC11H12S
Molecular Weight176.28 g/mol
Exact Mass176.07
IUPAC Name4-[(1E)-3-methylbuta-1,3-dienyl]benzenethiol
SMILESC=C(C)/C=C/c1ccc(S)cc1
InChIInChI=1S/C11H12S/c1-9(2)3-4-10-5-7-11(12)8-6-10/h3-8,12H,1H2,2H3/b4-3+
InChIKeyAAQADZIMGPFOOC-ONEGZZNKSA-N
XLogP3.56
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-[(1E)-3-methylbuta-1,3-dienyl]phenyl]boronic acid
CID 140890983
4-[(1E,3E)-4-(4-sulfanylphenyl)buta-1,3-dienyl]benzenethiol
CID 89070486
[(1E,4Z)-6-methyl-3-methylidenehepta-1,4,6-trienyl]benzene
CID 142883812
1-[4-(3-methylbuta-1,3-dienyl)phenyl]naphthalene
CID 123732172
2-ethyl-6-[(1E)-3-methylbuta-1,3-dienyl]naphthalene
CID 145390100
(E)-1-[(2-methylpropan-2-yl)oxy]-4-(4-sulfanylphenyl)but-3-en-2-one
CID 143173283
3-(3-methylbuta-1,3-dienyl)-N-phenylaniline
CID 91209631
4-[(E)-2-pyridin-4-ylethenyl]benzenethiol
CID 142469132
1-[(1E)-4-methyl-3-methylidenepenta-1,4-dienyl]-4-(trifluoromethyl)benzene
CID 145089374
N-[4-(4-sulfanylphenyl)but-3-enyl]acetamide
CID 170488071
1-(2-isocyanatopropan-2-yl)-3-(3-methylbuta-1,3-dienyl)benzene
CID 140581530
N-(2,4-dimethylphenyl)-1-[4-[(1E)-3-methylbuta-1,3-dienyl]phenyl]propan-2-imine
CID 146649498

Frequently Asked Questions

What is the IUPAC name of 4-[(1E)-3-methylbuta-1,3-dienyl]benzenethiol?
The IUPAC name of 4-[(1E)-3-methylbuta-1,3-dienyl]benzenethiol (CID 142934935) is 4-[(1E)-3-methylbuta-1,3-dienyl]benzenethiol.
What is the SMILES notation for 4-[(1E)-3-methylbuta-1,3-dienyl]benzenethiol?
The canonical SMILES for 4-[(1E)-3-methylbuta-1,3-dienyl]benzenethiol is C=C(C)/C=C/c1ccc(S)cc1.
What is the InChIKey of 4-[(1E)-3-methylbuta-1,3-dienyl]benzenethiol?
The InChIKey is AAQADZIMGPFOOC-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H12S/c1-9(2)3-4-10-5-7-11(12)8-6-10/h3-8,12H,1H2,2H3/b4-3+.
What are the key properties of 4-[(1E)-3-methylbuta-1,3-dienyl]benzenethiol?
4-[(1E)-3-methylbuta-1,3-dienyl]benzenethiol has a molecular weight of 176.28 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E)-3-methylbuta-1,3-dienyl]benzenethiol is sourced from PubChem (CID 142934935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).