2-[(E)-but-2-enyl]benzenethiol

C10H12S — CID 21159908

IUPAC2-[(E)-but-2-enyl]benzenethiol
SMILESC/C=C/Cc1ccccc1S
InChIInChI=1S/C10H12S/c1-2-3-6-9-7-4-5-8-10(9)11/h2-5,7-8,11H,6H2,1H3/b3-2+
InChIKeyPQFUDCWDTHEVKR-NSCUHMNNSA-N
MW164.27 g/mol
LogP3.09
Rot. Bonds2

About 2-[(E)-but-2-enyl]benzenethiol

2-[(E)-but-2-enyl]benzenethiol (PubChem CID 21159908) has the molecular formula C10H12S and a molecular weight of 164.27 g/mol. Its IUPAC name is 2-[(E)-but-2-enyl]benzenethiol.

Molecular Properties

Compound Name2-[(E)-but-2-enyl]benzenethiol
PubChem CID21159908
Molecular FormulaC10H12S
Molecular Weight164.27 g/mol
Exact Mass164.07
IUPAC Name2-[(E)-but-2-enyl]benzenethiol
SMILESC/C=C/Cc1ccccc1S
InChIInChI=1S/C10H12S/c1-2-3-6-9-7-4-5-8-10(9)11/h2-5,7-8,11H,6H2,1H3/b3-2+
InChIKeyPQFUDCWDTHEVKR-NSCUHMNNSA-N
XLogP3.09
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.27
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-enyl]benzenethiol?
The IUPAC name of 2-[(E)-but-2-enyl]benzenethiol (CID 21159908) is 2-[(E)-but-2-enyl]benzenethiol.
What is the SMILES notation for 2-[(E)-but-2-enyl]benzenethiol?
The canonical SMILES for 2-[(E)-but-2-enyl]benzenethiol is C/C=C/Cc1ccccc1S.
What is the InChIKey of 2-[(E)-but-2-enyl]benzenethiol?
The InChIKey is PQFUDCWDTHEVKR-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H12S/c1-2-3-6-9-7-4-5-8-10(9)11/h2-5,7-8,11H,6H2,1H3/b3-2+.
What are the key properties of 2-[(E)-but-2-enyl]benzenethiol?
2-[(E)-but-2-enyl]benzenethiol has a molecular weight of 164.27 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enyl]benzenethiol is sourced from PubChem (CID 21159908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).