5,7-dichloro-4-methyl-1-benzothiophen-3-ol

C9H6Cl2OS — CID 20574805

IUPAC5,7-dichloro-4-methyl-1-benzothiophen-3-ol
SMILESCc1c(Cl)cc(Cl)c2scc(O)c12
InChIInChI=1S/C9H6Cl2OS/c1-4-5(10)2-6(11)9-8(4)7(12)3-13-9/h2-3,12H,1H3
InChIKeyCBWFBTLDAIHYFS-UHFFFAOYSA-N
MW233.12 g/mol
LogP4.22
Rot. Bonds

About 5,7-dichloro-4-methyl-1-benzothiophen-3-ol

5,7-dichloro-4-methyl-1-benzothiophen-3-ol (PubChem CID 20574805) has the molecular formula C9H6Cl2OS and a molecular weight of 233.12 g/mol. Its IUPAC name is 5,7-dichloro-4-methyl-1-benzothiophen-3-ol.

Molecular Properties

Compound Name5,7-dichloro-4-methyl-1-benzothiophen-3-ol
PubChem CID20574805
Molecular FormulaC9H6Cl2OS
Molecular Weight233.12 g/mol
Exact Mass231.95
IUPAC Name5,7-dichloro-4-methyl-1-benzothiophen-3-ol
SMILESCc1c(Cl)cc(Cl)c2scc(O)c12
InChIInChI=1S/C9H6Cl2OS/c1-4-5(10)2-6(11)9-8(4)7(12)3-13-9/h2-3,12H,1H3
InChIKeyCBWFBTLDAIHYFS-UHFFFAOYSA-N
XLogP4.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.12
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-4-methyl-1-benzothiophen-3-ol?
The IUPAC name of 5,7-dichloro-4-methyl-1-benzothiophen-3-ol (CID 20574805) is 5,7-dichloro-4-methyl-1-benzothiophen-3-ol.
What is the SMILES notation for 5,7-dichloro-4-methyl-1-benzothiophen-3-ol?
The canonical SMILES for 5,7-dichloro-4-methyl-1-benzothiophen-3-ol is Cc1c(Cl)cc(Cl)c2scc(O)c12.
What is the InChIKey of 5,7-dichloro-4-methyl-1-benzothiophen-3-ol?
The InChIKey is CBWFBTLDAIHYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2OS/c1-4-5(10)2-6(11)9-8(4)7(12)3-13-9/h2-3,12H,1H3.
What are the key properties of 5,7-dichloro-4-methyl-1-benzothiophen-3-ol?
5,7-dichloro-4-methyl-1-benzothiophen-3-ol has a molecular weight of 233.12 g/mol, XLogP of 4.22, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-4-methyl-1-benzothiophen-3-ol is sourced from PubChem (CID 20574805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).