12-(4-nitrophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione

C23H17NO3S — CID 71540928

IUPAC12-(4-nitrophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione
SMILESO=[N+]([O-])c1ccc(C2C3=C(CCCC3=S)Oc3ccc4ccccc4c32)cc1
InChIInChI=1S/C23H17NO3S/c25-24(26)16-11-8-15(9-12-16)21-22-17-5-2-1-4-14(17)10-13-19(22)27-18-6-3-7-20(28)23(18)21/h1-2,4-5,8-13,21H,3,6-7H2
InChIKeyRMLZPTYKKXDZCK-UHFFFAOYSA-N
MW387.46 g/mol
LogP6.08
Rot. Bonds2

About 12-(4-nitrophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione

12-(4-nitrophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione (PubChem CID 71540928) has the molecular formula C23H17NO3S and a molecular weight of 387.46 g/mol. Its IUPAC name is 12-(4-nitrophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione.

Molecular Properties

Compound Name12-(4-nitrophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione
PubChem CID71540928
Molecular FormulaC23H17NO3S
Molecular Weight387.46 g/mol
Exact Mass387.09
IUPAC Name12-(4-nitrophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione
SMILESO=[N+]([O-])c1ccc(C2C3=C(CCCC3=S)Oc3ccc4ccccc4c32)cc1
InChIInChI=1S/C23H17NO3S/c25-24(26)16-11-8-15(9-12-16)21-22-17-5-2-1-4-14(17)10-13-19(22)27-18-6-3-7-20(28)23(18)21/h1-2,4-5,8-13,21H,3,6-7H2
InChIKeyRMLZPTYKKXDZCK-UHFFFAOYSA-N
XLogP6.08
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.46
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(3-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 3115885
3-amino-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 3560659
2-(2-Nitrophenyl)-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 12406425
1-(4-Nitrophenoxy)naphthalene
CID 762479
Spiro(2H-1-benzopyran-2,2'-2H-naphtho(2,3-b)pyran), 6-nitro-3'-methyl-
CID 3057004
2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]benzo[f]chromen-3-one
CID 13636932
(1S,4R)-4,7-dimethyl-1-[(2S)-6-methylhept-5-en-2-yl]-5-[(4-nitrophenyl)methoxy]-1,2,3,4-tetrahydronaphthalene
CID 70686230
1-(4-methylphenyl)-3-(4-nitrophenyl)-1H-benzo[f][1,3]benzoxazine
CID 70689135
3-(4-nitrophenyl)-1-phenyl-1H-benzo[f][1,3]benzoxazine
CID 70697449
7-methyl-4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one
CID 155514277
7-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one
CID 155554465
4-[(E)-2-(4-nitrophenyl)ethenyl]benzo[h]chromen-2-one
CID 155558920

Frequently Asked Questions

What is the IUPAC name of 12-(4-nitrophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione?
The IUPAC name of 12-(4-nitrophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione (CID 71540928) is 12-(4-nitrophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione.
What is the SMILES notation for 12-(4-nitrophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione?
The canonical SMILES for 12-(4-nitrophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione is O=[N+]([O-])c1ccc(C2C3=C(CCCC3=S)Oc3ccc4ccccc4c32)cc1.
What is the InChIKey of 12-(4-nitrophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione?
The InChIKey is RMLZPTYKKXDZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO3S/c25-24(26)16-11-8-15(9-12-16)21-22-17-5-2-1-4-14(17)10-13-19(22)27-18-6-3-7-20(28)23(18)21/h1-2,4-5,8-13,21H,3,6-7H2.
What are the key properties of 12-(4-nitrophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione?
12-(4-nitrophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione has a molecular weight of 387.46 g/mol, XLogP of 6.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-nitrophenyl)-8,9,10,12-tetrahydrobenzo[a]xanthene-11-thione is sourced from PubChem (CID 71540928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).