3-(1-benzothiophen-4-yl)prop-2-ene-1-thiol

C11H10S2 — CID 169455277

IUPAC3-(1-benzothiophen-4-yl)prop-2-ene-1-thiol
SMILESSCC=Cc1cccc2sccc12
InChIInChI=1S/C11H10S2/c12-7-2-4-9-3-1-5-11-10(9)6-8-13-11/h1-6,8,12H,7H2
InChIKeyNETIJSIOBGPROO-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.84
Rot. Bonds2

About 3-(1-benzothiophen-4-yl)prop-2-ene-1-thiol

3-(1-benzothiophen-4-yl)prop-2-ene-1-thiol (PubChem CID 169455277) has the molecular formula C11H10S2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 3-(1-benzothiophen-4-yl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(1-benzothiophen-4-yl)prop-2-ene-1-thiol
PubChem CID169455277
Molecular FormulaC11H10S2
Molecular Weight206.33 g/mol
Exact Mass206.02
IUPAC Name3-(1-benzothiophen-4-yl)prop-2-ene-1-thiol
SMILESSCC=Cc1cccc2sccc12
InChIInChI=1S/C11H10S2/c12-7-2-4-9-3-1-5-11-10(9)6-8-13-11/h1-6,8,12H,7H2
InChIKeyNETIJSIOBGPROO-UHFFFAOYSA-N
XLogP3.84
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(1-benzothiophen-4-yl)prop-2-ene-1-thiol?
The IUPAC name of 3-(1-benzothiophen-4-yl)prop-2-ene-1-thiol (CID 169455277) is 3-(1-benzothiophen-4-yl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(1-benzothiophen-4-yl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(1-benzothiophen-4-yl)prop-2-ene-1-thiol is SCC=Cc1cccc2sccc12.
What is the InChIKey of 3-(1-benzothiophen-4-yl)prop-2-ene-1-thiol?
The InChIKey is NETIJSIOBGPROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10S2/c12-7-2-4-9-3-1-5-11-10(9)6-8-13-11/h1-6,8,12H,7H2.
What are the key properties of 3-(1-benzothiophen-4-yl)prop-2-ene-1-thiol?
3-(1-benzothiophen-4-yl)prop-2-ene-1-thiol has a molecular weight of 206.33 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-4-yl)prop-2-ene-1-thiol is sourced from PubChem (CID 169455277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).