7-chloro-4-(chloromethyl)-1-benzothiophen-2-ol

C9H6Cl2OS — CID 130793048

IUPAC7-chloro-4-(chloromethyl)-1-benzothiophen-2-ol
SMILESOc1cc2c(CCl)ccc(Cl)c2s1
InChIInChI=1S/C9H6Cl2OS/c10-4-5-1-2-7(11)9-6(5)3-8(12)13-9/h1-3,12H,4H2
InChIKeyNQOUBYYXZKKNAZ-UHFFFAOYSA-N
MW233.12 g/mol
LogP4.00
Rot. Bonds1

About 7-chloro-4-(chloromethyl)-1-benzothiophen-2-ol

7-chloro-4-(chloromethyl)-1-benzothiophen-2-ol (PubChem CID 130793048) has the molecular formula C9H6Cl2OS and a molecular weight of 233.12 g/mol. Its IUPAC name is 7-chloro-4-(chloromethyl)-1-benzothiophen-2-ol.

Molecular Properties

Compound Name7-chloro-4-(chloromethyl)-1-benzothiophen-2-ol
PubChem CID130793048
Molecular FormulaC9H6Cl2OS
Molecular Weight233.12 g/mol
Exact Mass231.95
IUPAC Name7-chloro-4-(chloromethyl)-1-benzothiophen-2-ol
SMILESOc1cc2c(CCl)ccc(Cl)c2s1
InChIInChI=1S/C9H6Cl2OS/c10-4-5-1-2-7(11)9-6(5)3-8(12)13-9/h1-3,12H,4H2
InChIKeyNQOUBYYXZKKNAZ-UHFFFAOYSA-N
XLogP4.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.12
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-7-fluoro-1-benzothiophen-2-ol
CID 130805629
(7-chloro-2-iodo-1-benzothiophen-4-yl)methanol
CID 131053981
[4-(chloromethyl)-2-methyl-1-benzothiophen-7-yl]methanol
CID 131145347
2-(4-bromo-2-hydroxy-1-benzothiophen-7-yl)acetonitrile
CID 130839239
7-(chloromethyl)-6-fluoro-1-benzothiophen-2-ol
CID 130955566
[2-chloro-5-(chloromethyl)-1-benzothiophen-4-yl]methanol
CID 131001332
2,5-dichloro-4-(chloromethyl)phenol
CID 130056378
azane;1,4-dichloro-2-(chloromethyl)benzene
CID 174958411
7-chloro-6-(chloromethyl)-2-iodo-1-benzothiophene
CID 130969342
7-chloro-4-(chloromethyl)-3-methylsulfanyl-1-benzothiophene
CID 131030878
7-bromo-2-(chloromethyl)-4-ethyl-1-benzothiophene
CID 130839660
7-sulfanyl-1-benzothiophene-2,4-diol
CID 130971818

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(chloromethyl)-1-benzothiophen-2-ol?
The IUPAC name of 7-chloro-4-(chloromethyl)-1-benzothiophen-2-ol (CID 130793048) is 7-chloro-4-(chloromethyl)-1-benzothiophen-2-ol.
What is the SMILES notation for 7-chloro-4-(chloromethyl)-1-benzothiophen-2-ol?
The canonical SMILES for 7-chloro-4-(chloromethyl)-1-benzothiophen-2-ol is Oc1cc2c(CCl)ccc(Cl)c2s1.
What is the InChIKey of 7-chloro-4-(chloromethyl)-1-benzothiophen-2-ol?
The InChIKey is NQOUBYYXZKKNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2OS/c10-4-5-1-2-7(11)9-6(5)3-8(12)13-9/h1-3,12H,4H2.
What are the key properties of 7-chloro-4-(chloromethyl)-1-benzothiophen-2-ol?
7-chloro-4-(chloromethyl)-1-benzothiophen-2-ol has a molecular weight of 233.12 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(chloromethyl)-1-benzothiophen-2-ol is sourced from PubChem (CID 130793048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).