1-(6-nitronaphtho[2,1-b][1]benzothiol-5-yl)naphthalene-2-thiol

C26H15NO2S2 — CID 155631552

IUPAC1-(6-nitronaphtho[2,1-b][1]benzothiol-5-yl)naphthalene-2-thiol
SMILESO=[N+]([O-])c1c(-c2c(S)ccc3ccccc23)c2ccccc2c2c1sc1ccccc12
InChIInChI=1S/C26H15NO2S2/c28-27(29)25-24(23-16-8-2-1-7-15(16)13-14-20(23)30)18-10-4-3-9-17(18)22-19-11-5-6-12-21(19)31-26(22)25/h1-14,30H
InChIKeyKTEXIOMZIMTZDW-UHFFFAOYSA-N
MW437.55 g/mol
LogP8.22
Rot. Bonds2

About 1-(6-nitronaphtho[2,1-b][1]benzothiol-5-yl)naphthalene-2-thiol

1-(6-nitronaphtho[2,1-b][1]benzothiol-5-yl)naphthalene-2-thiol (PubChem CID 155631552) has the molecular formula C26H15NO2S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 1-(6-nitronaphtho[2,1-b][1]benzothiol-5-yl)naphthalene-2-thiol.

Molecular Properties

Compound Name1-(6-nitronaphtho[2,1-b][1]benzothiol-5-yl)naphthalene-2-thiol
PubChem CID155631552
Molecular FormulaC26H15NO2S2
Molecular Weight437.55 g/mol
Exact Mass437.05
IUPAC Name1-(6-nitronaphtho[2,1-b][1]benzothiol-5-yl)naphthalene-2-thiol
SMILESO=[N+]([O-])c1c(-c2c(S)ccc3ccccc23)c2ccccc2c2c1sc1ccccc12
InChIInChI=1S/C26H15NO2S2/c28-27(29)25-24(23-16-8-2-1-7-15(16)13-14-20(23)30)18-10-4-3-9-17(18)22-19-11-5-6-12-21(19)31-26(22)25/h1-14,30H
InChIKeyKTEXIOMZIMTZDW-UHFFFAOYSA-N
XLogP8.22
TPSA43.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.55
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-[2-(2-bromopropan-2-yl)naphthalen-1-yl]-6-nitronaphtho[1,2-b][1]benzothiole
CID 155631615
6-nitro-5-[3-(trideuteriomethyl)naphthalen-1-yl]naphtho[2,1-b][1]benzothiole
CID 155631723
5-(3-deuterionaphthalen-1-yl)-6-nitronaphtho[1,2-b][1]benzothiole
CID 155631717
11-(2-nitrophenyl)-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
CID 134338033
28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 155249718
1-nitrodibenzothiophen-2-amine
CID 121008332
3-nitro-1-benzothiophene-2-carboxylic acid
CID 54331819
3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene
CID 149009096
2-(1-benzothiophen-2-ylmethyl)-3-nitro-1-benzothiophene
CID 142723406
3-nitro-1-benzothiophene-2-carbaldehyde
CID 11074576
23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 160713774
11-(2-nitrophenyl)-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaene
CID 147782863

Frequently Asked Questions

What is the IUPAC name of 1-(6-nitronaphtho[2,1-b][1]benzothiol-5-yl)naphthalene-2-thiol?
The IUPAC name of 1-(6-nitronaphtho[2,1-b][1]benzothiol-5-yl)naphthalene-2-thiol (CID 155631552) is 1-(6-nitronaphtho[2,1-b][1]benzothiol-5-yl)naphthalene-2-thiol.
What is the SMILES notation for 1-(6-nitronaphtho[2,1-b][1]benzothiol-5-yl)naphthalene-2-thiol?
The canonical SMILES for 1-(6-nitronaphtho[2,1-b][1]benzothiol-5-yl)naphthalene-2-thiol is O=[N+]([O-])c1c(-c2c(S)ccc3ccccc23)c2ccccc2c2c1sc1ccccc12.
What is the InChIKey of 1-(6-nitronaphtho[2,1-b][1]benzothiol-5-yl)naphthalene-2-thiol?
The InChIKey is KTEXIOMZIMTZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15NO2S2/c28-27(29)25-24(23-16-8-2-1-7-15(16)13-14-20(23)30)18-10-4-3-9-17(18)22-19-11-5-6-12-21(19)31-26(22)25/h1-14,30H.
What are the key properties of 1-(6-nitronaphtho[2,1-b][1]benzothiol-5-yl)naphthalene-2-thiol?
1-(6-nitronaphtho[2,1-b][1]benzothiol-5-yl)naphthalene-2-thiol has a molecular weight of 437.55 g/mol, XLogP of 8.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-nitronaphtho[2,1-b][1]benzothiol-5-yl)naphthalene-2-thiol is sourced from PubChem (CID 155631552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).