3-ethyl-2-fluoro-1-benzothiophene-7-thiol

C10H9FS2 — CID 131014424

IUPAC3-ethyl-2-fluoro-1-benzothiophene-7-thiol
SMILESCCc1c(F)sc2c(S)cccc12
InChIInChI=1S/C10H9FS2/c1-2-6-7-4-3-5-8(12)9(7)13-10(6)11/h3-5,12H,2H2,1H3
InChIKeyCYJMTCXXTKRBJK-UHFFFAOYSA-N
MW212.31 g/mol
LogP3.89
Rot. Bonds1

About 3-ethyl-2-fluoro-1-benzothiophene-7-thiol

3-ethyl-2-fluoro-1-benzothiophene-7-thiol (PubChem CID 131014424) has the molecular formula C10H9FS2 and a molecular weight of 212.31 g/mol. Its IUPAC name is 3-ethyl-2-fluoro-1-benzothiophene-7-thiol.

Molecular Properties

Compound Name3-ethyl-2-fluoro-1-benzothiophene-7-thiol
PubChem CID131014424
Molecular FormulaC10H9FS2
Molecular Weight212.31 g/mol
Exact Mass212.01
IUPAC Name3-ethyl-2-fluoro-1-benzothiophene-7-thiol
SMILESCCc1c(F)sc2c(S)cccc12
InChIInChI=1S/C10H9FS2/c1-2-6-7-4-3-5-8(12)9(7)13-10(6)11/h3-5,12H,2H2,1H3
InChIKeyCYJMTCXXTKRBJK-UHFFFAOYSA-N
XLogP3.89
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-2-fluoro-1-benzothiophene-7-carbaldehyde
CID 131014402
2-fluoro-3-iodo-1-benzothiophene-7-thiol
CID 130855321
3-(chloromethyl)-2-methyl-1-benzothiophene-7-thiol
CID 130970964
2-fluoro-7-sulfanyl-1-benzothiophene-3-carbaldehyde
CID 130854629
2-chloro-3-(chloromethyl)-1-benzothiophene-7-thiol
CID 131190976
3-iodo-2-methyl-1-benzothiophene-7-thiol
CID 130821468
(2-iodo-7-sulfanyl-1-benzothiophen-3-yl)methanol
CID 131150724
2-chloro-3-ethyl-1-benzothiophene-7-carbaldehyde
CID 131214236
4-ethyl-2-fluoro-1-benzothiophene-7-thiol
CID 131195859
2-iodo-3-methyl-1-benzothiophene-7-thiol
CID 130870883
7-bromo-2-ethyl-1-benzothiophene-3-thiol
CID 130883111
3-ethyl-7-methyl-1-benzothiophene-2-carbaldehyde
CID 131124494

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-fluoro-1-benzothiophene-7-thiol?
The IUPAC name of 3-ethyl-2-fluoro-1-benzothiophene-7-thiol (CID 131014424) is 3-ethyl-2-fluoro-1-benzothiophene-7-thiol.
What is the SMILES notation for 3-ethyl-2-fluoro-1-benzothiophene-7-thiol?
The canonical SMILES for 3-ethyl-2-fluoro-1-benzothiophene-7-thiol is CCc1c(F)sc2c(S)cccc12.
What is the InChIKey of 3-ethyl-2-fluoro-1-benzothiophene-7-thiol?
The InChIKey is CYJMTCXXTKRBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FS2/c1-2-6-7-4-3-5-8(12)9(7)13-10(6)11/h3-5,12H,2H2,1H3.
What are the key properties of 3-ethyl-2-fluoro-1-benzothiophene-7-thiol?
3-ethyl-2-fluoro-1-benzothiophene-7-thiol has a molecular weight of 212.31 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-fluoro-1-benzothiophene-7-thiol is sourced from PubChem (CID 131014424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).