5-chloro-4-iodo-2-methylsulfanyl-1-benzothiophene

C9H6ClIS2 — CID 131218628

IUPAC5-chloro-4-iodo-2-methylsulfanyl-1-benzothiophene
SMILESCSc1cc2c(I)c(Cl)ccc2s1
InChIInChI=1S/C9H6ClIS2/c1-12-8-4-5-7(13-8)3-2-6(10)9(5)11/h2-4H,1H3
InChIKeyXSRBJPICBVNYSA-UHFFFAOYSA-N
MW340.64 g/mol
LogP4.88
Rot. Bonds1

About 5-chloro-4-iodo-2-methylsulfanyl-1-benzothiophene

5-chloro-4-iodo-2-methylsulfanyl-1-benzothiophene (PubChem CID 131218628) has the molecular formula C9H6ClIS2 and a molecular weight of 340.64 g/mol. Its IUPAC name is 5-chloro-4-iodo-2-methylsulfanyl-1-benzothiophene.

Molecular Properties

Compound Name5-chloro-4-iodo-2-methylsulfanyl-1-benzothiophene
PubChem CID131218628
Molecular FormulaC9H6ClIS2
Molecular Weight340.64 g/mol
Exact Mass339.86
IUPAC Name5-chloro-4-iodo-2-methylsulfanyl-1-benzothiophene
SMILESCSc1cc2c(I)c(Cl)ccc2s1
InChIInChI=1S/C9H6ClIS2/c1-12-8-4-5-7(13-8)3-2-6(10)9(5)11/h2-4H,1H3
InChIKeyXSRBJPICBVNYSA-UHFFFAOYSA-N
XLogP4.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.64
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-chloro-2-methylsulfanyl-1-benzothiophene
CID 131145934
6-chloro-4-iodo-2-methylsulfanyl-1-benzothiophene
CID 131001321
5-fluoro-4-methyl-2-methylsulfanyl-1-benzothiophene
CID 130821327
5-(chloromethyl)-2-methylsulfanyl-1-benzothiophene-4-thiol
CID 131146672
2-chloro-3,5-diiodo-1-benzothiophene
CID 130840891
4-fluoro-6-methyl-2-methylsulfanyl-1-benzothiophene
CID 130821281
(5-chloro-2-iodo-1-benzothiophen-4-yl)methanol
CID 131031157
7-iodo-6-methyl-2-methylsulfanyl-1-benzothiophene
CID 130821607
2,3,5-triiodo-1-benzothiophene
CID 130941786
6-(hydroxymethyl)-2-methylsulfanyl-1-benzothiophen-4-ol
CID 131000518
2,6-dichloro-3-methylsulfanyl-1-benzothiophene
CID 131223527
1,4-dichloro-2,3-bis(methylsulfanyl)benzene
CID 129229080

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-iodo-2-methylsulfanyl-1-benzothiophene?
The IUPAC name of 5-chloro-4-iodo-2-methylsulfanyl-1-benzothiophene (CID 131218628) is 5-chloro-4-iodo-2-methylsulfanyl-1-benzothiophene.
What is the SMILES notation for 5-chloro-4-iodo-2-methylsulfanyl-1-benzothiophene?
The canonical SMILES for 5-chloro-4-iodo-2-methylsulfanyl-1-benzothiophene is CSc1cc2c(I)c(Cl)ccc2s1.
What is the InChIKey of 5-chloro-4-iodo-2-methylsulfanyl-1-benzothiophene?
The InChIKey is XSRBJPICBVNYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClIS2/c1-12-8-4-5-7(13-8)3-2-6(10)9(5)11/h2-4H,1H3.
What are the key properties of 5-chloro-4-iodo-2-methylsulfanyl-1-benzothiophene?
5-chloro-4-iodo-2-methylsulfanyl-1-benzothiophene has a molecular weight of 340.64 g/mol, XLogP of 4.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-iodo-2-methylsulfanyl-1-benzothiophene is sourced from PubChem (CID 131218628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).