4-(4-ethynylphenyl)-3-methylbut-2-ene-1-thiol

C13H14S — CID 173199653

IUPAC4-(4-ethynylphenyl)-3-methylbut-2-ene-1-thiol
SMILESC#Cc1ccc(CC(C)=CCS)cc1
InChIInChI=1S/C13H14S/c1-3-12-4-6-13(7-5-12)10-11(2)8-9-14/h1,4-8,14H,9-10H2,2H3
InChIKeySYZJVODBASFXME-UHFFFAOYSA-N
MW202.32 g/mol
LogP3.09
Rot. Bonds3

About 4-(4-ethynylphenyl)-3-methylbut-2-ene-1-thiol

4-(4-ethynylphenyl)-3-methylbut-2-ene-1-thiol (PubChem CID 173199653) has the molecular formula C13H14S and a molecular weight of 202.32 g/mol. Its IUPAC name is 4-(4-ethynylphenyl)-3-methylbut-2-ene-1-thiol.

Molecular Properties

Compound Name4-(4-ethynylphenyl)-3-methylbut-2-ene-1-thiol
PubChem CID173199653
Molecular FormulaC13H14S
Molecular Weight202.32 g/mol
Exact Mass202.08
IUPAC Name4-(4-ethynylphenyl)-3-methylbut-2-ene-1-thiol
SMILESC#Cc1ccc(CC(C)=CCS)cc1
InChIInChI=1S/C13H14S/c1-3-12-4-6-13(7-5-12)10-11(2)8-9-14/h1,4-8,14H,9-10H2,2H3
InChIKeySYZJVODBASFXME-UHFFFAOYSA-N
XLogP3.09
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethynylphenyl)-3-methylbut-2-ene-1-thiol?
The IUPAC name of 4-(4-ethynylphenyl)-3-methylbut-2-ene-1-thiol (CID 173199653) is 4-(4-ethynylphenyl)-3-methylbut-2-ene-1-thiol.
What is the SMILES notation for 4-(4-ethynylphenyl)-3-methylbut-2-ene-1-thiol?
The canonical SMILES for 4-(4-ethynylphenyl)-3-methylbut-2-ene-1-thiol is C#Cc1ccc(CC(C)=CCS)cc1.
What is the InChIKey of 4-(4-ethynylphenyl)-3-methylbut-2-ene-1-thiol?
The InChIKey is SYZJVODBASFXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14S/c1-3-12-4-6-13(7-5-12)10-11(2)8-9-14/h1,4-8,14H,9-10H2,2H3.
What are the key properties of 4-(4-ethynylphenyl)-3-methylbut-2-ene-1-thiol?
4-(4-ethynylphenyl)-3-methylbut-2-ene-1-thiol has a molecular weight of 202.32 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethynylphenyl)-3-methylbut-2-ene-1-thiol is sourced from PubChem (CID 173199653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).