4-(1-sulfanyl-2,3-dihydroisoindol-1-yl)benzene-1,2-diol

C14H13NO2S — CID 89243056

IUPAC4-(1-sulfanyl-2,3-dihydroisoindol-1-yl)benzene-1,2-diol
SMILESOc1ccc(C2(S)NCc3ccccc32)cc1O
InChIInChI=1S/C14H13NO2S/c16-12-6-5-10(7-13(12)17)14(18)11-4-2-1-3-9(11)8-15-14/h1-7,15-18H,8H2
InChIKeyLTAOOEPDUYREGQ-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.33
Rot. Bonds1

About 4-(1-sulfanyl-2,3-dihydroisoindol-1-yl)benzene-1,2-diol

4-(1-sulfanyl-2,3-dihydroisoindol-1-yl)benzene-1,2-diol (PubChem CID 89243056) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 4-(1-sulfanyl-2,3-dihydroisoindol-1-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(1-sulfanyl-2,3-dihydroisoindol-1-yl)benzene-1,2-diol
PubChem CID89243056
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name4-(1-sulfanyl-2,3-dihydroisoindol-1-yl)benzene-1,2-diol
SMILESOc1ccc(C2(S)NCc3ccccc32)cc1O
InChIInChI=1S/C14H13NO2S/c16-12-6-5-10(7-13(12)17)14(18)11-4-2-1-3-9(11)8-15-14/h1-7,15-18H,8H2
InChIKeyLTAOOEPDUYREGQ-UHFFFAOYSA-N
XLogP2.33
TPSA52.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-2,3-dihydroisoindol-1-ol
CID 154123924
4-[3,5,7-tris(3,4-dihydroxyphenyl)-1-adamantyl]benzene-1,2-diol
CID 68775756
1-hydroxy-2,3-dihydroisoindole-1-carboxylic acid
CID 178078073
spiro[1,2-dihydroisoindole-3,5'-6,7,8,9-tetrahydrobenzo[7]annulene];hydrochloride
CID 45262581
4-[2-(3,4-dihydroxyphenyl)-2-adamantyl]benzene-1,2-diol
CID 68773705
spiro[1,2-dihydroindene-3,1'-3,4-dihydro-2H-isoquinoline]-6'-ol
CID 50915885
4-[9-(4-hydroxy-3-methoxyphenyl)-10H-anthracen-9-yl]-2-methoxyphenol
CID 139959756
6'-chlorospiro[1,2-dihydroisoindole-3,1'-isochromene]
CID 175941979
(1R,5R,6R,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,17,19,21-tetrol
CID 101483195
1-methyl-2,3-dihydroisoindole-1-carbaldehyde
CID 174709003
4-(2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)benzene-1,2-diol
CID 68581949
spiro[1,2-dihydroisoindole-3,1'-cyclopropane]-4-ol
CID 115012660

Frequently Asked Questions

What is the IUPAC name of 4-(1-sulfanyl-2,3-dihydroisoindol-1-yl)benzene-1,2-diol?
The IUPAC name of 4-(1-sulfanyl-2,3-dihydroisoindol-1-yl)benzene-1,2-diol (CID 89243056) is 4-(1-sulfanyl-2,3-dihydroisoindol-1-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(1-sulfanyl-2,3-dihydroisoindol-1-yl)benzene-1,2-diol?
The canonical SMILES for 4-(1-sulfanyl-2,3-dihydroisoindol-1-yl)benzene-1,2-diol is Oc1ccc(C2(S)NCc3ccccc32)cc1O.
What is the InChIKey of 4-(1-sulfanyl-2,3-dihydroisoindol-1-yl)benzene-1,2-diol?
The InChIKey is LTAOOEPDUYREGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c16-12-6-5-10(7-13(12)17)14(18)11-4-2-1-3-9(11)8-15-14/h1-7,15-18H,8H2.
What are the key properties of 4-(1-sulfanyl-2,3-dihydroisoindol-1-yl)benzene-1,2-diol?
4-(1-sulfanyl-2,3-dihydroisoindol-1-yl)benzene-1,2-diol has a molecular weight of 259.33 g/mol, XLogP of 2.33, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-sulfanyl-2,3-dihydroisoindol-1-yl)benzene-1,2-diol is sourced from PubChem (CID 89243056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).