2-(chloromethyl)-5-fluoro-1-benzothiophene-3-thiol

C9H6ClFS2 — CID 131076303

IUPAC2-(chloromethyl)-5-fluoro-1-benzothiophene-3-thiol
SMILESFc1ccc2sc(CCl)c(S)c2c1
InChIInChI=1S/C9H6ClFS2/c10-4-8-9(12)6-3-5(11)1-2-7(6)13-8/h1-3,12H,4H2
InChIKeyNPXPMOUAYQTPCL-UHFFFAOYSA-N
MW232.73 g/mol
LogP4.07
Rot. Bonds1

About 2-(chloromethyl)-5-fluoro-1-benzothiophene-3-thiol

2-(chloromethyl)-5-fluoro-1-benzothiophene-3-thiol (PubChem CID 131076303) has the molecular formula C9H6ClFS2 and a molecular weight of 232.73 g/mol. Its IUPAC name is 2-(chloromethyl)-5-fluoro-1-benzothiophene-3-thiol.

Molecular Properties

Compound Name2-(chloromethyl)-5-fluoro-1-benzothiophene-3-thiol
PubChem CID131076303
Molecular FormulaC9H6ClFS2
Molecular Weight232.73 g/mol
Exact Mass231.96
IUPAC Name2-(chloromethyl)-5-fluoro-1-benzothiophene-3-thiol
SMILESFc1ccc2sc(CCl)c(S)c2c1
InChIInChI=1S/C9H6ClFS2/c10-4-8-9(12)6-3-5(11)1-2-7(6)13-8/h1-3,12H,4H2
InChIKeyNPXPMOUAYQTPCL-UHFFFAOYSA-N
XLogP4.07
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.73
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-3,5-difluoro-1-benzothiophene
CID 131223463
5-(chloromethyl)-2-methylsulfanyl-1-benzothiophene-4-thiol
CID 131146672
(5-iodo-3-sulfanyl-1-benzothiophen-2-yl)methanol
CID 131219130
2-(5-fluoro-2-methyl-1-benzothiophen-3-yl)ethanamine
CID 83909343
2-bromo-5-(chloromethyl)-3-fluoro-1-benzothiophene
CID 130865375
2-(chloromethyl)-3-sulfanyl-1-benzothiophen-4-ol
CID 130956097
N-[(5-fluoro-3-propan-2-yl-1-benzothiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 114378033
2-(chloromethyl)-3-iodo-1-benzothiophen-5-amine
CID 131190885
2-(chloromethyl)-7-iodo-1-benzothiophene-3-thiol
CID 130988103
5-bromo-2-(chloromethyl)-3-ethyl-1-benzothiophene
CID 130914446
2,5-difluoro-1-benzothiophene-3-carboxylic acid
CID 131191531
2-(difluoromethyl)-5-fluoro-3-methyl-1-benzothiophene
CID 130788515

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-fluoro-1-benzothiophene-3-thiol?
The IUPAC name of 2-(chloromethyl)-5-fluoro-1-benzothiophene-3-thiol (CID 131076303) is 2-(chloromethyl)-5-fluoro-1-benzothiophene-3-thiol.
What is the SMILES notation for 2-(chloromethyl)-5-fluoro-1-benzothiophene-3-thiol?
The canonical SMILES for 2-(chloromethyl)-5-fluoro-1-benzothiophene-3-thiol is Fc1ccc2sc(CCl)c(S)c2c1.
What is the InChIKey of 2-(chloromethyl)-5-fluoro-1-benzothiophene-3-thiol?
The InChIKey is NPXPMOUAYQTPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClFS2/c10-4-8-9(12)6-3-5(11)1-2-7(6)13-8/h1-3,12H,4H2.
What are the key properties of 2-(chloromethyl)-5-fluoro-1-benzothiophene-3-thiol?
2-(chloromethyl)-5-fluoro-1-benzothiophene-3-thiol has a molecular weight of 232.73 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-fluoro-1-benzothiophene-3-thiol is sourced from PubChem (CID 131076303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).