2-propan-2-ylthiochromeno[2,3-e]isoindole-1,3,6-trione

C18H13NO3S — CID 19879481

IUPAC2-propan-2-ylthiochromeno[2,3-e]isoindole-1,3,6-trione
SMILESCC(C)N1C(=O)c2ccc3c(=O)c4ccccc4sc3c2C1=O
InChIInChI=1S/C18H13NO3S/c1-9(2)19-17(21)11-7-8-12-15(20)10-5-3-4-6-13(10)23-16(12)14(11)18(19)22/h3-9H,1-2H3
InChIKeyMFFQXTGQEHJMBX-UHFFFAOYSA-N
MW323.37 g/mol
LogP3.42
Rot. Bonds1

About 2-propan-2-ylthiochromeno[2,3-e]isoindole-1,3,6-trione

2-propan-2-ylthiochromeno[2,3-e]isoindole-1,3,6-trione (PubChem CID 19879481) has the molecular formula C18H13NO3S and a molecular weight of 323.37 g/mol. Its IUPAC name is 2-propan-2-ylthiochromeno[2,3-e]isoindole-1,3,6-trione.

Molecular Properties

Compound Name2-propan-2-ylthiochromeno[2,3-e]isoindole-1,3,6-trione
PubChem CID19879481
Molecular FormulaC18H13NO3S
Molecular Weight323.37 g/mol
Exact Mass323.06
IUPAC Name2-propan-2-ylthiochromeno[2,3-e]isoindole-1,3,6-trione
SMILESCC(C)N1C(=O)c2ccc3c(=O)c4ccccc4sc3c2C1=O
InChIInChI=1S/C18H13NO3S/c1-9(2)19-17(21)11-7-8-12-15(20)10-5-3-4-6-13(10)23-16(12)14(11)18(19)22/h3-9H,1-2H3
InChIKeyMFFQXTGQEHJMBX-UHFFFAOYSA-N
XLogP3.42
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-octylthiochromeno[2,3-e]isoindole-1,3,6-trione
CID 15169481
3,4-dimethylthioxanthen-9-one
CID 13113961
10,21-di(propan-2-yl)-10,21-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,12(24),13,15,17,19(23)-nonaene-9,11,20,22-tetrone
CID 139182083
3,4-dihydroxythioxanthen-9-one
CID 146302213
4-fluorothioxanthen-9-one
CID 54319807
4-aminothioxanthen-9-one
CID 14929523
4-(dichloromethyl)thioxanthen-9-one
CID 68549229
cerium;2-propan-2-ylthioxanthen-9-one
CID 174919316
4-(2-aminopropan-2-yl)-3-hydroxythioxanthen-9-one;hydrochloride
CID 20833280
2,4-bis(1-bromoethyl)thioxanthen-9-one
CID 118103146
9-oxothioxanthene-4-carbonitrile
CID 10657513
9-oxothioxanthene-4-sulfinic acid
CID 66606857

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylthiochromeno[2,3-e]isoindole-1,3,6-trione?
The IUPAC name of 2-propan-2-ylthiochromeno[2,3-e]isoindole-1,3,6-trione (CID 19879481) is 2-propan-2-ylthiochromeno[2,3-e]isoindole-1,3,6-trione.
What is the SMILES notation for 2-propan-2-ylthiochromeno[2,3-e]isoindole-1,3,6-trione?
The canonical SMILES for 2-propan-2-ylthiochromeno[2,3-e]isoindole-1,3,6-trione is CC(C)N1C(=O)c2ccc3c(=O)c4ccccc4sc3c2C1=O.
What is the InChIKey of 2-propan-2-ylthiochromeno[2,3-e]isoindole-1,3,6-trione?
The InChIKey is MFFQXTGQEHJMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO3S/c1-9(2)19-17(21)11-7-8-12-15(20)10-5-3-4-6-13(10)23-16(12)14(11)18(19)22/h3-9H,1-2H3.
What are the key properties of 2-propan-2-ylthiochromeno[2,3-e]isoindole-1,3,6-trione?
2-propan-2-ylthiochromeno[2,3-e]isoindole-1,3,6-trione has a molecular weight of 323.37 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylthiochromeno[2,3-e]isoindole-1,3,6-trione is sourced from PubChem (CID 19879481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).