4-(5-chlorothiophen-2-yl)but-3-ene-1-thiol

C8H9ClS2 — CID 170477695

IUPAC4-(5-chlorothiophen-2-yl)but-3-ene-1-thiol
SMILESSCCC=Cc1ccc(Cl)s1
InChIInChI=1S/C8H9ClS2/c9-8-5-4-7(11-8)3-1-2-6-10/h1,3-5,10H,2,6H2
InChIKeyTVMCUODYOQQNRL-UHFFFAOYSA-N
MW204.75 g/mol
LogP3.73
Rot. Bonds3

About 4-(5-chlorothiophen-2-yl)but-3-ene-1-thiol

4-(5-chlorothiophen-2-yl)but-3-ene-1-thiol (PubChem CID 170477695) has the molecular formula C8H9ClS2 and a molecular weight of 204.75 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)but-3-ene-1-thiol.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)but-3-ene-1-thiol
PubChem CID170477695
Molecular FormulaC8H9ClS2
Molecular Weight204.75 g/mol
Exact Mass203.98
IUPAC Name4-(5-chlorothiophen-2-yl)but-3-ene-1-thiol
SMILESSCCC=Cc1ccc(Cl)s1
InChIInChI=1S/C8H9ClS2/c9-8-5-4-7(11-8)3-1-2-6-10/h1,3-5,10H,2,6H2
InChIKeyTVMCUODYOQQNRL-UHFFFAOYSA-N
XLogP3.73
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.75
LogP ≤ 53.73
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 4-(5-chlorothiophen-2-yl)but-3-ene-1-thiol?
The IUPAC name of 4-(5-chlorothiophen-2-yl)but-3-ene-1-thiol (CID 170477695) is 4-(5-chlorothiophen-2-yl)but-3-ene-1-thiol.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)but-3-ene-1-thiol?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)but-3-ene-1-thiol is SCCC=Cc1ccc(Cl)s1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)but-3-ene-1-thiol?
The InChIKey is TVMCUODYOQQNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClS2/c9-8-5-4-7(11-8)3-1-2-6-10/h1,3-5,10H,2,6H2.
What are the key properties of 4-(5-chlorothiophen-2-yl)but-3-ene-1-thiol?
4-(5-chlorothiophen-2-yl)but-3-ene-1-thiol has a molecular weight of 204.75 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)but-3-ene-1-thiol is sourced from PubChem (CID 170477695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).