3-[(E)-prop-1-enyl]benzenethiol

C9H10S — CID 121278189

IUPAC3-[(E)-prop-1-enyl]benzenethiol
SMILESC/C=C/c1cccc(S)c1
InChIInChI=1S/C9H10S/c1-2-4-8-5-3-6-9(10)7-8/h2-7,10H,1H3/b4-2+
InChIKeyJUFIENOGRJHOCW-DUXPYHPUSA-N
MW150.25 g/mol
LogP3.01
Rot. Bonds1

About 3-[(E)-prop-1-enyl]benzenethiol

3-[(E)-prop-1-enyl]benzenethiol (PubChem CID 121278189) has the molecular formula C9H10S and a molecular weight of 150.25 g/mol. Its IUPAC name is 3-[(E)-prop-1-enyl]benzenethiol.

Molecular Properties

Compound Name3-[(E)-prop-1-enyl]benzenethiol
PubChem CID121278189
Molecular FormulaC9H10S
Molecular Weight150.25 g/mol
Exact Mass150.05
IUPAC Name3-[(E)-prop-1-enyl]benzenethiol
SMILESC/C=C/c1cccc(S)c1
InChIInChI=1S/C9H10S/c1-2-4-8-5-3-6-9(10)7-8/h2-7,10H,1H3/b4-2+
InChIKeyJUFIENOGRJHOCW-DUXPYHPUSA-N
XLogP3.01
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.25
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-prop-1-enyl]benzenethiol?
The IUPAC name of 3-[(E)-prop-1-enyl]benzenethiol (CID 121278189) is 3-[(E)-prop-1-enyl]benzenethiol.
What is the SMILES notation for 3-[(E)-prop-1-enyl]benzenethiol?
The canonical SMILES for 3-[(E)-prop-1-enyl]benzenethiol is C/C=C/c1cccc(S)c1.
What is the InChIKey of 3-[(E)-prop-1-enyl]benzenethiol?
The InChIKey is JUFIENOGRJHOCW-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H10S/c1-2-4-8-5-3-6-9(10)7-8/h2-7,10H,1H3/b4-2+.
What are the key properties of 3-[(E)-prop-1-enyl]benzenethiol?
3-[(E)-prop-1-enyl]benzenethiol has a molecular weight of 150.25 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-prop-1-enyl]benzenethiol is sourced from PubChem (CID 121278189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).