2-chloro-6-ethyl-1-benzothiophene-4-thiol

C10H9ClS2 — CID 131190909

IUPAC2-chloro-6-ethyl-1-benzothiophene-4-thiol
SMILESCCc1cc(S)c2cc(Cl)sc2c1
InChIInChI=1S/C10H9ClS2/c1-2-6-3-8(12)7-5-10(11)13-9(7)4-6/h3-5,12H,2H2,1H3
InChIKeySDJSWRAUKNQWFM-UHFFFAOYSA-N
MW228.77 g/mol
LogP4.41
Rot. Bonds1

About 2-chloro-6-ethyl-1-benzothiophene-4-thiol

2-chloro-6-ethyl-1-benzothiophene-4-thiol (PubChem CID 131190909) has the molecular formula C10H9ClS2 and a molecular weight of 228.77 g/mol. Its IUPAC name is 2-chloro-6-ethyl-1-benzothiophene-4-thiol.

Molecular Properties

Compound Name2-chloro-6-ethyl-1-benzothiophene-4-thiol
PubChem CID131190909
Molecular FormulaC10H9ClS2
Molecular Weight228.77 g/mol
Exact Mass227.98
IUPAC Name2-chloro-6-ethyl-1-benzothiophene-4-thiol
SMILESCCc1cc(S)c2cc(Cl)sc2c1
InChIInChI=1S/C10H9ClS2/c1-2-6-3-8(12)7-5-10(11)13-9(7)4-6/h3-5,12H,2H2,1H3
InChIKeySDJSWRAUKNQWFM-UHFFFAOYSA-N
XLogP4.41
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.77
LogP ≤ 54.41
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

2-chloro-4-sulfanyl-1-benzothiophene-6-carbonitrile
CID 131091431
3-chloro-6-ethyl-1-benzothiophene-2-carboxylic acid
CID 904005
6-ethyl-3-sulfanyl-1-benzothiophene-2-carbaldehyde
CID 130901424
3-ethyl-7-propyldibenzothiophene
CID 135251711
4-bromo-2,6-diethyl-1-benzothiophene
CID 131029500
3-bromo-2-(chloromethyl)-6-ethyl-1-benzothiophene
CID 131119351
6-ethyl-3-methylsulfanyl-1-benzothiophene-4-thiol
CID 131196362
lithium;hydride;1,3,5-triethylbenzene
CID 174873379
ethyl 3-chloro-6-ethyl-1-benzothiophene-2-carboxylate
CID 831402
4-chloro-6-ethyl-1,3-benzothiazol-2-amine
CID 30029861
bis(carbon dioxide);2-chloro-6-ethyl-1-benzothiophene;6-ethyl-1-benzothiophene;methane
CID 158941797
2-amino-3-bromo-5-ethylbenzenethiol
CID 82548295

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-ethyl-1-benzothiophene-4-thiol?
The IUPAC name of 2-chloro-6-ethyl-1-benzothiophene-4-thiol (CID 131190909) is 2-chloro-6-ethyl-1-benzothiophene-4-thiol.
What is the SMILES notation for 2-chloro-6-ethyl-1-benzothiophene-4-thiol?
The canonical SMILES for 2-chloro-6-ethyl-1-benzothiophene-4-thiol is CCc1cc(S)c2cc(Cl)sc2c1.
What is the InChIKey of 2-chloro-6-ethyl-1-benzothiophene-4-thiol?
The InChIKey is SDJSWRAUKNQWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClS2/c1-2-6-3-8(12)7-5-10(11)13-9(7)4-6/h3-5,12H,2H2,1H3.
What are the key properties of 2-chloro-6-ethyl-1-benzothiophene-4-thiol?
2-chloro-6-ethyl-1-benzothiophene-4-thiol has a molecular weight of 228.77 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-ethyl-1-benzothiophene-4-thiol is sourced from PubChem (CID 131190909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).