1-[bis[(4-chlorophenyl)sulfanyl]methyl]-2-nitrobenzene

C19H13Cl2NO2S2 — CID 12605212

IUPAC1-[bis[(4-chlorophenyl)sulfanyl]methyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1C(Sc1ccc(Cl)cc1)Sc1ccc(Cl)cc1
InChIInChI=1S/C19H13Cl2NO2S2/c20-13-5-9-15(10-6-13)25-19(26-16-11-7-14(21)8-12-16)17-3-1-2-4-18(17)22(23)24/h1-12,19H
InChIKeyDWCBRDYYVUALBE-UHFFFAOYSA-N
MW422.36 g/mol
LogP7.48
Rot. Bonds6

About 1-[bis[(4-chlorophenyl)sulfanyl]methyl]-2-nitrobenzene

1-[bis[(4-chlorophenyl)sulfanyl]methyl]-2-nitrobenzene (PubChem CID 12605212) has the molecular formula C19H13Cl2NO2S2 and a molecular weight of 422.36 g/mol. Its IUPAC name is 1-[bis[(4-chlorophenyl)sulfanyl]methyl]-2-nitrobenzene.

Molecular Properties

Compound Name1-[bis[(4-chlorophenyl)sulfanyl]methyl]-2-nitrobenzene
PubChem CID12605212
Molecular FormulaC19H13Cl2NO2S2
Molecular Weight422.36 g/mol
Exact Mass420.98
IUPAC Name1-[bis[(4-chlorophenyl)sulfanyl]methyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1C(Sc1ccc(Cl)cc1)Sc1ccc(Cl)cc1
InChIInChI=1S/C19H13Cl2NO2S2/c20-13-5-9-15(10-6-13)25-19(26-16-11-7-14(21)8-12-16)17-3-1-2-4-18(17)22(23)24/h1-12,19H
InChIKeyDWCBRDYYVUALBE-UHFFFAOYSA-N
XLogP7.48
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.36
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(4-chlorophenyl)-N-[1-(2-nitrophenyl)ethyl]ethanamine
CID 81349871
1-(dibromomethyl)-2-nitrobenzene
CID 11066341
1-[1,2-dibromo-2-(2-chlorophenyl)ethyl]-2-nitrobenzene
CID 19937623
2-(4-chlorophenyl)sulfanyl-3-nitrophenol
CID 91875640
2,2,2-trichloro-1-(2-nitrophenyl)ethanol
CID 11207975
2-(4-chlorophenyl)sulfanyl-1-iodo-3-nitrobenzene
CID 91875646
2-(2-nitrophenyl)propanedioic acid
CID 18413218
2,2-bis(2-nitrophenyl)acetonitrile
CID 2750302
(1S)-1-(2-nitrophenyl)propane-1,3-diamine;hydrochloride
CID 171217794
(2R)-2-(3-chloro-4-fluorophenyl)sulfanyl-N-(2-nitrophenyl)propanamide
CID 8680581
1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621
4-(4-chlorophenyl)sulfanyl-3-nitroaniline
CID 15580151

Frequently Asked Questions

What is the IUPAC name of 1-[bis[(4-chlorophenyl)sulfanyl]methyl]-2-nitrobenzene?
The IUPAC name of 1-[bis[(4-chlorophenyl)sulfanyl]methyl]-2-nitrobenzene (CID 12605212) is 1-[bis[(4-chlorophenyl)sulfanyl]methyl]-2-nitrobenzene.
What is the SMILES notation for 1-[bis[(4-chlorophenyl)sulfanyl]methyl]-2-nitrobenzene?
The canonical SMILES for 1-[bis[(4-chlorophenyl)sulfanyl]methyl]-2-nitrobenzene is O=[N+]([O-])c1ccccc1C(Sc1ccc(Cl)cc1)Sc1ccc(Cl)cc1.
What is the InChIKey of 1-[bis[(4-chlorophenyl)sulfanyl]methyl]-2-nitrobenzene?
The InChIKey is DWCBRDYYVUALBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2NO2S2/c20-13-5-9-15(10-6-13)25-19(26-16-11-7-14(21)8-12-16)17-3-1-2-4-18(17)22(23)24/h1-12,19H.
What are the key properties of 1-[bis[(4-chlorophenyl)sulfanyl]methyl]-2-nitrobenzene?
1-[bis[(4-chlorophenyl)sulfanyl]methyl]-2-nitrobenzene has a molecular weight of 422.36 g/mol, XLogP of 7.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis[(4-chlorophenyl)sulfanyl]methyl]-2-nitrobenzene is sourced from PubChem (CID 12605212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).