5-chloro-2,3-dihydro-1-benzofuran-7-thiol

C8H7ClOS — CID 104546164

IUPAC5-chloro-2,3-dihydro-1-benzofuran-7-thiol
SMILESSc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C8H7ClOS/c9-6-3-5-1-2-10-8(5)7(11)4-6/h3-4,11H,1-2H2
InChIKeyCNODPNLFPUOTTD-UHFFFAOYSA-N
MW186.66 g/mol
LogP2.56
Rot. Bonds

About 5-chloro-2,3-dihydro-1-benzofuran-7-thiol

5-chloro-2,3-dihydro-1-benzofuran-7-thiol (PubChem CID 104546164) has the molecular formula C8H7ClOS and a molecular weight of 186.66 g/mol. Its IUPAC name is 5-chloro-2,3-dihydro-1-benzofuran-7-thiol.

Molecular Properties

Compound Name5-chloro-2,3-dihydro-1-benzofuran-7-thiol
PubChem CID104546164
Molecular FormulaC8H7ClOS
Molecular Weight186.66 g/mol
Exact Mass185.99
IUPAC Name5-chloro-2,3-dihydro-1-benzofuran-7-thiol
SMILESSc1cc(Cl)cc2c1OCC2
InChIInChI=1S/C8H7ClOS/c9-6-3-5-1-2-10-8(5)7(11)4-6/h3-4,11H,1-2H2
InChIKeyCNODPNLFPUOTTD-UHFFFAOYSA-N
XLogP2.56
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.66
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Chloro-2,3-dihydro-1-benzofuran
CID 592964
5-Chloro-2,3-dihydro-1-benzofuran-7-sulfonyl chloride
CID 75480629
5-Chloro-7-fluoro-2,3-dihydro-1-benzofuran
CID 83397413
5-Chloro-6-fluoro-2,3-dihydro-1-benzofuran
CID 171787916
6-chloro-7-fluoro-3,4-dihydro-2H-chromene-8-thiol
CID 177336481
5-Chloro-2,3-dihydro-1-benzofuran-7-sulfonyl fluoride
CID 165461315
2,3-Dihydro-1-benzofuran-7-thiol
CID 21950183
5-Sulfinatochloranuidyl-2,3-dihydro-1-benzofuran
CID 58513049
5-chloro-2,2-dimethyl-3H-1-benzofuran-7-sulfonamide
CID 70516721
5-chloro-2-methyl-N-(oxomethylidene)-2,3-dihydro-1-benzofuran-7-sulfonamide
CID 86113122
5-chloro-2,2-dimethyl-3H-1-benzofuran-7-sulfonic acid
CID 86113142
5-chloro-2,2-dimethyl-3H-1-benzofuran-7-sulfonyl chloride
CID 86113424

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,3-dihydro-1-benzofuran-7-thiol?
The IUPAC name of 5-chloro-2,3-dihydro-1-benzofuran-7-thiol (CID 104546164) is 5-chloro-2,3-dihydro-1-benzofuran-7-thiol.
What is the SMILES notation for 5-chloro-2,3-dihydro-1-benzofuran-7-thiol?
The canonical SMILES for 5-chloro-2,3-dihydro-1-benzofuran-7-thiol is Sc1cc(Cl)cc2c1OCC2.
What is the InChIKey of 5-chloro-2,3-dihydro-1-benzofuran-7-thiol?
The InChIKey is CNODPNLFPUOTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClOS/c9-6-3-5-1-2-10-8(5)7(11)4-6/h3-4,11H,1-2H2.
What are the key properties of 5-chloro-2,3-dihydro-1-benzofuran-7-thiol?
5-chloro-2,3-dihydro-1-benzofuran-7-thiol has a molecular weight of 186.66 g/mol, XLogP of 2.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,3-dihydro-1-benzofuran-7-thiol is sourced from PubChem (CID 104546164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).