(3R)-4,7-dichloro-3-hydroxy-3-sulfanyl-1H-indol-2-one

C8H5Cl2NO2S — CID 170458980

IUPAC(3R)-4,7-dichloro-3-hydroxy-3-sulfanyl-1H-indol-2-one
SMILESO=C1Nc2c(Cl)ccc(Cl)c2[C@@]1(O)S
InChIInChI=1S/C8H5Cl2NO2S/c9-3-1-2-4(10)6-5(3)8(13,14)7(12)11-6/h1-2,13-14H,(H,11,12)/t8-/m1/s1
InChIKeyNVRZVOPLLIEJFB-MRVPVSSYSA-N
MW250.11 g/mol
LogP2.02
Rot. Bonds

About (3R)-4,7-dichloro-3-hydroxy-3-sulfanyl-1H-indol-2-one

(3R)-4,7-dichloro-3-hydroxy-3-sulfanyl-1H-indol-2-one (PubChem CID 170458980) has the molecular formula C8H5Cl2NO2S and a molecular weight of 250.11 g/mol. Its IUPAC name is (3R)-4,7-dichloro-3-hydroxy-3-sulfanyl-1H-indol-2-one.

Molecular Properties

Compound Name(3R)-4,7-dichloro-3-hydroxy-3-sulfanyl-1H-indol-2-one
PubChem CID170458980
Molecular FormulaC8H5Cl2NO2S
Molecular Weight250.11 g/mol
Exact Mass248.94
IUPAC Name(3R)-4,7-dichloro-3-hydroxy-3-sulfanyl-1H-indol-2-one
SMILESO=C1Nc2c(Cl)ccc(Cl)c2[C@@]1(O)S
InChIInChI=1S/C8H5Cl2NO2S/c9-3-1-2-4(10)6-5(3)8(13,14)7(12)11-6/h1-2,13-14H,(H,11,12)/t8-/m1/s1
InChIKeyNVRZVOPLLIEJFB-MRVPVSSYSA-N
XLogP2.02
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.11
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-4,7-dichloro-3-hydroxy-3-sulfanyl-1H-indol-2-one?
The IUPAC name of (3R)-4,7-dichloro-3-hydroxy-3-sulfanyl-1H-indol-2-one (CID 170458980) is (3R)-4,7-dichloro-3-hydroxy-3-sulfanyl-1H-indol-2-one.
What is the SMILES notation for (3R)-4,7-dichloro-3-hydroxy-3-sulfanyl-1H-indol-2-one?
The canonical SMILES for (3R)-4,7-dichloro-3-hydroxy-3-sulfanyl-1H-indol-2-one is O=C1Nc2c(Cl)ccc(Cl)c2[C@@]1(O)S.
What is the InChIKey of (3R)-4,7-dichloro-3-hydroxy-3-sulfanyl-1H-indol-2-one?
The InChIKey is NVRZVOPLLIEJFB-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H5Cl2NO2S/c9-3-1-2-4(10)6-5(3)8(13,14)7(12)11-6/h1-2,13-14H,(H,11,12)/t8-/m1/s1.
What are the key properties of (3R)-4,7-dichloro-3-hydroxy-3-sulfanyl-1H-indol-2-one?
(3R)-4,7-dichloro-3-hydroxy-3-sulfanyl-1H-indol-2-one has a molecular weight of 250.11 g/mol, XLogP of 2.02, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,7-dichloro-3-hydroxy-3-sulfanyl-1H-indol-2-one is sourced from PubChem (CID 170458980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).