3-chloro-7-iodo-4-methylsulfanyl-1-benzothiophene

C9H6ClIS2 — CID 131034332

IUPAC3-chloro-7-iodo-4-methylsulfanyl-1-benzothiophene
SMILESCSc1ccc(I)c2scc(Cl)c12
InChIInChI=1S/C9H6ClIS2/c1-12-7-3-2-6(11)9-8(7)5(10)4-13-9/h2-4H,1H3
InChIKeyCOEOCNBKOIRRPN-UHFFFAOYSA-N
MW340.64 g/mol
LogP4.88
Rot. Bonds1

About 3-chloro-7-iodo-4-methylsulfanyl-1-benzothiophene

3-chloro-7-iodo-4-methylsulfanyl-1-benzothiophene (PubChem CID 131034332) has the molecular formula C9H6ClIS2 and a molecular weight of 340.64 g/mol. Its IUPAC name is 3-chloro-7-iodo-4-methylsulfanyl-1-benzothiophene.

Molecular Properties

Compound Name3-chloro-7-iodo-4-methylsulfanyl-1-benzothiophene
PubChem CID131034332
Molecular FormulaC9H6ClIS2
Molecular Weight340.64 g/mol
Exact Mass339.86
IUPAC Name3-chloro-7-iodo-4-methylsulfanyl-1-benzothiophene
SMILESCSc1ccc(I)c2scc(Cl)c12
InChIInChI=1S/C9H6ClIS2/c1-12-7-3-2-6(11)9-8(7)5(10)4-13-9/h2-4H,1H3
InChIKeyCOEOCNBKOIRRPN-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

3-chloro-7-methylsulfanyl-1-benzothiophene-4-carbonitrile
CID 131190906
6-iodo-3-methylsulfanyl-1-benzothiophen-7-amine
CID 131145198
7-ethyl-6-iodo-3-methylsulfanyl-1-benzothiophene
CID 130854627
7-chloro-4-(chloromethyl)-3-methylsulfanyl-1-benzothiophene
CID 131030878
6-iodo-3-methylsulfanyl-1-benzothiophene-7-carbaldehyde
CID 131123058
2,4-diiodo-7-methylsulfanyl-1-benzothiophene
CID 130941735
7-ethyl-4-methylsulfanyl-1-benzothiophen-3-ol
CID 131223384
(4-methylsulfanyl-3-sulfanyl-1-benzothiophen-7-yl)methanol
CID 130821395
3-(bromomethyl)-4-methylsulfanyl-1-benzothiophene-7-thiol
CID 131146004
7-bromo-4-methylsulfanyl-1-benzothiophene-3-carbaldehyde
CID 131218593
3-methylsulfanyl-1-benzothiophene-4,7-diol
CID 130969427
2-chloro-1-iodo-4-methylsulfanylbenzene
CID 67280544

Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-iodo-4-methylsulfanyl-1-benzothiophene?
The IUPAC name of 3-chloro-7-iodo-4-methylsulfanyl-1-benzothiophene (CID 131034332) is 3-chloro-7-iodo-4-methylsulfanyl-1-benzothiophene.
What is the SMILES notation for 3-chloro-7-iodo-4-methylsulfanyl-1-benzothiophene?
The canonical SMILES for 3-chloro-7-iodo-4-methylsulfanyl-1-benzothiophene is CSc1ccc(I)c2scc(Cl)c12.
What is the InChIKey of 3-chloro-7-iodo-4-methylsulfanyl-1-benzothiophene?
The InChIKey is COEOCNBKOIRRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClIS2/c1-12-7-3-2-6(11)9-8(7)5(10)4-13-9/h2-4H,1H3.
What are the key properties of 3-chloro-7-iodo-4-methylsulfanyl-1-benzothiophene?
3-chloro-7-iodo-4-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 3-chloro-7-iodo-4-methylsulfanyl-1-benzothiophene is sourced from PubChem (CID 131034332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).