5-chloro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-ol

C10H11ClO2S — CID 82887640

IUPAC5-chloro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-ol
SMILESCOc1ccc(Cl)c2c1CSCC2O
InChIInChI=1S/C10H11ClO2S/c1-13-9-3-2-7(11)10-6(9)4-14-5-8(10)12/h2-3,8,12H,4-5H2,1H3
InChIKeyPSPOABBZJKNAHJ-UHFFFAOYSA-N
MW230.72 g/mol
LogP2.63
Rot. Bonds1

About 5-chloro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-ol

5-chloro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-ol (PubChem CID 82887640) has the molecular formula C10H11ClO2S and a molecular weight of 230.72 g/mol. Its IUPAC name is 5-chloro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-ol.

Molecular Properties

Compound Name5-chloro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-ol
PubChem CID82887640
Molecular FormulaC10H11ClO2S
Molecular Weight230.72 g/mol
Exact Mass230.02
IUPAC Name5-chloro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-ol
SMILESCOc1ccc(Cl)c2c1CSCC2O
InChIInChI=1S/C10H11ClO2S/c1-13-9-3-2-7(11)10-6(9)4-14-5-8(10)12/h2-3,8,12H,4-5H2,1H3
InChIKeyPSPOABBZJKNAHJ-UHFFFAOYSA-N
XLogP2.63
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.72
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-ol?
The IUPAC name of 5-chloro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-ol (CID 82887640) is 5-chloro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-ol.
What is the SMILES notation for 5-chloro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-ol?
The canonical SMILES for 5-chloro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-ol is COc1ccc(Cl)c2c1CSCC2O.
What is the InChIKey of 5-chloro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-ol?
The InChIKey is PSPOABBZJKNAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2S/c1-13-9-3-2-7(11)10-6(9)4-14-5-8(10)12/h2-3,8,12H,4-5H2,1H3.
What are the key properties of 5-chloro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-ol?
5-chloro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-ol has a molecular weight of 230.72 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-8-methoxy-3,4-dihydro-1H-isothiochromen-4-ol is sourced from PubChem (CID 82887640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).