6-chloro-3-(methylsulfanylmethyl)-1-benzothiophene

C10H9ClS2 — CID 117178170

IUPAC6-chloro-3-(methylsulfanylmethyl)-1-benzothiophene
SMILESCSCc1csc2cc(Cl)ccc12
InChIInChI=1S/C10H9ClS2/c1-12-5-7-6-13-10-4-8(11)2-3-9(7)10/h2-4,6H,5H2,1H3
InChIKeyBPERNJGVVZNNMD-UHFFFAOYSA-N
MW228.77 g/mol
LogP4.42
Rot. Bonds2

About 6-chloro-3-(methylsulfanylmethyl)-1-benzothiophene

6-chloro-3-(methylsulfanylmethyl)-1-benzothiophene (PubChem CID 117178170) has the molecular formula C10H9ClS2 and a molecular weight of 228.77 g/mol. Its IUPAC name is 6-chloro-3-(methylsulfanylmethyl)-1-benzothiophene.

Molecular Properties

Compound Name6-chloro-3-(methylsulfanylmethyl)-1-benzothiophene
PubChem CID117178170
Molecular FormulaC10H9ClS2
Molecular Weight228.77 g/mol
Exact Mass227.98
IUPAC Name6-chloro-3-(methylsulfanylmethyl)-1-benzothiophene
SMILESCSCc1csc2cc(Cl)ccc12
InChIInChI=1S/C10H9ClS2/c1-12-5-7-6-13-10-4-8(11)2-3-9(7)10/h2-4,6H,5H2,1H3
InChIKeyBPERNJGVVZNNMD-UHFFFAOYSA-N
XLogP4.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.77
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(methylsulfanylmethyl)-1-benzothiophene?
The IUPAC name of 6-chloro-3-(methylsulfanylmethyl)-1-benzothiophene (CID 117178170) is 6-chloro-3-(methylsulfanylmethyl)-1-benzothiophene.
What is the SMILES notation for 6-chloro-3-(methylsulfanylmethyl)-1-benzothiophene?
The canonical SMILES for 6-chloro-3-(methylsulfanylmethyl)-1-benzothiophene is CSCc1csc2cc(Cl)ccc12.
What is the InChIKey of 6-chloro-3-(methylsulfanylmethyl)-1-benzothiophene?
The InChIKey is BPERNJGVVZNNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClS2/c1-12-5-7-6-13-10-4-8(11)2-3-9(7)10/h2-4,6H,5H2,1H3.
What are the key properties of 6-chloro-3-(methylsulfanylmethyl)-1-benzothiophene?
6-chloro-3-(methylsulfanylmethyl)-1-benzothiophene has a molecular weight of 228.77 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(methylsulfanylmethyl)-1-benzothiophene is sourced from PubChem (CID 117178170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).