3-methylbuta-1,3-dien-2-ylsulfanylbenzene

C11H12S — CID 10080910

IUPAC3-methylbuta-1,3-dien-2-ylsulfanylbenzene
SMILESC=C(C)C(=C)Sc1ccccc1
InChIInChI=1S/C11H12S/c1-9(2)10(3)12-11-7-5-4-6-8-11/h4-8H,1,3H2,2H3
InChIKeyJDOYULIHKMWJLA-UHFFFAOYSA-N
MW176.28 g/mol
LogP3.87
Rot. Bonds3

About 3-methylbuta-1,3-dien-2-ylsulfanylbenzene

3-methylbuta-1,3-dien-2-ylsulfanylbenzene (PubChem CID 10080910) has the molecular formula C11H12S and a molecular weight of 176.28 g/mol. Its IUPAC name is 3-methylbuta-1,3-dien-2-ylsulfanylbenzene.

Molecular Properties

Compound Name3-methylbuta-1,3-dien-2-ylsulfanylbenzene
PubChem CID10080910
Molecular FormulaC11H12S
Molecular Weight176.28 g/mol
Exact Mass176.07
IUPAC Name3-methylbuta-1,3-dien-2-ylsulfanylbenzene
SMILESC=C(C)C(=C)Sc1ccccc1
InChIInChI=1S/C11H12S/c1-9(2)10(3)12-11-7-5-4-6-8-11/h4-8H,1,3H2,2H3
InChIKeyJDOYULIHKMWJLA-UHFFFAOYSA-N
XLogP3.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbuta-1,3-dien-2-ylsulfanylbenzene?
The IUPAC name of 3-methylbuta-1,3-dien-2-ylsulfanylbenzene (CID 10080910) is 3-methylbuta-1,3-dien-2-ylsulfanylbenzene.
What is the SMILES notation for 3-methylbuta-1,3-dien-2-ylsulfanylbenzene?
The canonical SMILES for 3-methylbuta-1,3-dien-2-ylsulfanylbenzene is C=C(C)C(=C)Sc1ccccc1.
What is the InChIKey of 3-methylbuta-1,3-dien-2-ylsulfanylbenzene?
The InChIKey is JDOYULIHKMWJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12S/c1-9(2)10(3)12-11-7-5-4-6-8-11/h4-8H,1,3H2,2H3.
What are the key properties of 3-methylbuta-1,3-dien-2-ylsulfanylbenzene?
3-methylbuta-1,3-dien-2-ylsulfanylbenzene has a molecular weight of 176.28 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbuta-1,3-dien-2-ylsulfanylbenzene is sourced from PubChem (CID 10080910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).