7-fluoro-5-methylsulfanyl-1-benzothiophene-3-thiol

C9H7FS3 — CID 130913414

IUPAC7-fluoro-5-methylsulfanyl-1-benzothiophene-3-thiol
SMILESCSc1cc(F)c2scc(S)c2c1
InChIInChI=1S/C9H7FS3/c1-12-5-2-6-8(11)4-13-9(6)7(10)3-5/h2-4,11H,1H3
InChIKeyCWOHCBGQHJKBBJ-UHFFFAOYSA-N
MW230.35 g/mol
LogP4.05
Rot. Bonds1

About 7-fluoro-5-methylsulfanyl-1-benzothiophene-3-thiol

7-fluoro-5-methylsulfanyl-1-benzothiophene-3-thiol (PubChem CID 130913414) has the molecular formula C9H7FS3 and a molecular weight of 230.35 g/mol. Its IUPAC name is 7-fluoro-5-methylsulfanyl-1-benzothiophene-3-thiol.

Molecular Properties

Compound Name7-fluoro-5-methylsulfanyl-1-benzothiophene-3-thiol
PubChem CID130913414
Molecular FormulaC9H7FS3
Molecular Weight230.35 g/mol
Exact Mass229.97
IUPAC Name7-fluoro-5-methylsulfanyl-1-benzothiophene-3-thiol
SMILESCSc1cc(F)c2scc(S)c2c1
InChIInChI=1S/C9H7FS3/c1-12-5-2-6-8(11)4-13-9(6)7(10)3-5/h2-4,11H,1H3
InChIKeyCWOHCBGQHJKBBJ-UHFFFAOYSA-N
XLogP4.05
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 7-fluoro-5-methylsulfanyl-1-benzothiophene-3-thiol?
The IUPAC name of 7-fluoro-5-methylsulfanyl-1-benzothiophene-3-thiol (CID 130913414) is 7-fluoro-5-methylsulfanyl-1-benzothiophene-3-thiol.
What is the SMILES notation for 7-fluoro-5-methylsulfanyl-1-benzothiophene-3-thiol?
The canonical SMILES for 7-fluoro-5-methylsulfanyl-1-benzothiophene-3-thiol is CSc1cc(F)c2scc(S)c2c1.
What is the InChIKey of 7-fluoro-5-methylsulfanyl-1-benzothiophene-3-thiol?
The InChIKey is CWOHCBGQHJKBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FS3/c1-12-5-2-6-8(11)4-13-9(6)7(10)3-5/h2-4,11H,1H3.
What are the key properties of 7-fluoro-5-methylsulfanyl-1-benzothiophene-3-thiol?
7-fluoro-5-methylsulfanyl-1-benzothiophene-3-thiol has a molecular weight of 230.35 g/mol, XLogP of 4.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-methylsulfanyl-1-benzothiophene-3-thiol is sourced from PubChem (CID 130913414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).