7-(chloromethyl)-3-methoxy-1-benzothiophene-6-thiol

C10H9ClOS2 — CID 131146664

IUPAC7-(chloromethyl)-3-methoxy-1-benzothiophene-6-thiol
SMILESCOc1csc2c(CCl)c(S)ccc12
InChIInChI=1S/C10H9ClOS2/c1-12-8-5-14-10-6(8)2-3-9(13)7(10)4-11/h2-3,5,13H,4H2,1H3
InChIKeyPCHBRMVGDBRRTK-UHFFFAOYSA-N
MW244.77 g/mol
LogP3.94
Rot. Bonds2

About 7-(chloromethyl)-3-methoxy-1-benzothiophene-6-thiol

7-(chloromethyl)-3-methoxy-1-benzothiophene-6-thiol (PubChem CID 131146664) has the molecular formula C10H9ClOS2 and a molecular weight of 244.77 g/mol. Its IUPAC name is 7-(chloromethyl)-3-methoxy-1-benzothiophene-6-thiol.

Molecular Properties

Compound Name7-(chloromethyl)-3-methoxy-1-benzothiophene-6-thiol
PubChem CID131146664
Molecular FormulaC10H9ClOS2
Molecular Weight244.77 g/mol
Exact Mass243.98
IUPAC Name7-(chloromethyl)-3-methoxy-1-benzothiophene-6-thiol
SMILESCOc1csc2c(CCl)c(S)ccc12
InChIInChI=1S/C10H9ClOS2/c1-12-8-5-14-10-6(8)2-3-9(13)7(10)4-11/h2-3,5,13H,4H2,1H3
InChIKeyPCHBRMVGDBRRTK-UHFFFAOYSA-N
XLogP3.94
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.77
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(chloromethyl)-3-methoxy-1-benzothiophene-6-thiol?
The IUPAC name of 7-(chloromethyl)-3-methoxy-1-benzothiophene-6-thiol (CID 131146664) is 7-(chloromethyl)-3-methoxy-1-benzothiophene-6-thiol.
What is the SMILES notation for 7-(chloromethyl)-3-methoxy-1-benzothiophene-6-thiol?
The canonical SMILES for 7-(chloromethyl)-3-methoxy-1-benzothiophene-6-thiol is COc1csc2c(CCl)c(S)ccc12.
What is the InChIKey of 7-(chloromethyl)-3-methoxy-1-benzothiophene-6-thiol?
The InChIKey is PCHBRMVGDBRRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClOS2/c1-12-8-5-14-10-6(8)2-3-9(13)7(10)4-11/h2-3,5,13H,4H2,1H3.
What are the key properties of 7-(chloromethyl)-3-methoxy-1-benzothiophene-6-thiol?
7-(chloromethyl)-3-methoxy-1-benzothiophene-6-thiol has a molecular weight of 244.77 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(chloromethyl)-3-methoxy-1-benzothiophene-6-thiol is sourced from PubChem (CID 131146664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).