N-(2-nitrophenyl)sulfanylphenoxathiin-2-amine

C18H12N2O3S2 — CID 3009179

IUPACN-(2-nitrophenyl)sulfanylphenoxathiin-2-amine
SMILESO=[N+]([O-])c1ccccc1SNc1ccc2c(c1)Sc1ccccc1O2
InChIInChI=1S/C18H12N2O3S2/c21-20(22)13-5-1-3-7-16(13)25-19-12-9-10-15-18(11-12)24-17-8-4-2-6-14(17)23-15/h1-11,19H
InChIKeyYDGNURYXPZXADQ-UHFFFAOYSA-N
MW368.44 g/mol
LogP5.97
Rot. Bonds4

About N-(2-nitrophenyl)sulfanylphenoxathiin-2-amine

N-(2-nitrophenyl)sulfanylphenoxathiin-2-amine (PubChem CID 3009179) has the molecular formula C18H12N2O3S2 and a molecular weight of 368.44 g/mol. Its IUPAC name is N-(2-nitrophenyl)sulfanylphenoxathiin-2-amine.

Molecular Properties

Compound NameN-(2-nitrophenyl)sulfanylphenoxathiin-2-amine
PubChem CID3009179
Molecular FormulaC18H12N2O3S2
Molecular Weight368.44 g/mol
Exact Mass368.03
IUPAC NameN-(2-nitrophenyl)sulfanylphenoxathiin-2-amine
SMILESO=[N+]([O-])c1ccccc1SNc1ccc2c(c1)Sc1ccccc1O2
InChIInChI=1S/C18H12N2O3S2/c21-20(22)13-5-1-3-7-16(13)25-19-12-9-10-15-18(11-12)24-17-8-4-2-6-14(17)23-15/h1-11,19H
InChIKeyYDGNURYXPZXADQ-UHFFFAOYSA-N
XLogP5.97
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.44
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-N-(2-nitrophenyl)sulfanylaniline
CID 728485
2-iodo-N-(2-nitrophenyl)sulfanylaniline
CID 91134884
4,6-dinitrophenoxathiine
CID 102101397
5-chloro-2-methoxy-N-(2-nitrophenyl)sulfanylaniline
CID 2315904
2,3-dimethyl-N-(2-nitrophenyl)sulfanylaniline
CID 19167896
6-phenyl-2-oxa-9,16-dithiatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3(8),4,6,10,12,14,17,19-nonaene
CID 10810089
2-chloro-3-nitrodibenzo-p-dioxin
CID 13308338
2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 21467393
N-(2-nitrophenyl)sulfanylpropanamide
CID 134920516
3-chloro-1-nitrodibenzo-p-dioxin
CID 840340
1-(difluoromethylsulfanyl)-2-nitrobenzene
CID 131851739
1-tert-butylsulfanyl-2-nitrobenzene
CID 15655967

Frequently Asked Questions

What is the IUPAC name of N-(2-nitrophenyl)sulfanylphenoxathiin-2-amine?
The IUPAC name of N-(2-nitrophenyl)sulfanylphenoxathiin-2-amine (CID 3009179) is N-(2-nitrophenyl)sulfanylphenoxathiin-2-amine.
What is the SMILES notation for N-(2-nitrophenyl)sulfanylphenoxathiin-2-amine?
The canonical SMILES for N-(2-nitrophenyl)sulfanylphenoxathiin-2-amine is O=[N+]([O-])c1ccccc1SNc1ccc2c(c1)Sc1ccccc1O2.
What is the InChIKey of N-(2-nitrophenyl)sulfanylphenoxathiin-2-amine?
The InChIKey is YDGNURYXPZXADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O3S2/c21-20(22)13-5-1-3-7-16(13)25-19-12-9-10-15-18(11-12)24-17-8-4-2-6-14(17)23-15/h1-11,19H.
What are the key properties of N-(2-nitrophenyl)sulfanylphenoxathiin-2-amine?
N-(2-nitrophenyl)sulfanylphenoxathiin-2-amine has a molecular weight of 368.44 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-nitrophenyl)sulfanylphenoxathiin-2-amine is sourced from PubChem (CID 3009179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).