2-(5-chloro-2-nitrophenyl)sulfanyl-1,3,5-trimethylbenzene

C15H14ClNO2S — CID 71389298

IUPAC2-(5-chloro-2-nitrophenyl)sulfanyl-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(Sc2cc(Cl)ccc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C15H14ClNO2S/c1-9-6-10(2)15(11(3)7-9)20-14-8-12(16)4-5-13(14)17(18)19/h4-8H,1-3H3
InChIKeyGCVCTNSGNHYQNU-UHFFFAOYSA-N
MW307.80 g/mol
LogP5.32
Rot. Bonds3

About 2-(5-chloro-2-nitrophenyl)sulfanyl-1,3,5-trimethylbenzene

2-(5-chloro-2-nitrophenyl)sulfanyl-1,3,5-trimethylbenzene (PubChem CID 71389298) has the molecular formula C15H14ClNO2S and a molecular weight of 307.80 g/mol. Its IUPAC name is 2-(5-chloro-2-nitrophenyl)sulfanyl-1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-(5-chloro-2-nitrophenyl)sulfanyl-1,3,5-trimethylbenzene
PubChem CID71389298
Molecular FormulaC15H14ClNO2S
Molecular Weight307.80 g/mol
Exact Mass307.04
IUPAC Name2-(5-chloro-2-nitrophenyl)sulfanyl-1,3,5-trimethylbenzene
SMILESCc1cc(C)c(Sc2cc(Cl)ccc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C15H14ClNO2S/c1-9-6-10(2)15(11(3)7-9)20-14-8-12(16)4-5-13(14)17(18)19/h4-8H,1-3H3
InChIKeyGCVCTNSGNHYQNU-UHFFFAOYSA-N
XLogP5.32
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.80
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-nitro-4-(2,4,6-trimethylphenyl)sulfanylphenol
CID 70533087
1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621
CID 58762875
CID 58762875
4-chloro-2-nitro-N-(2,4,6-trimethylphenyl)benzamide
CID 697216
2,3-dichloro-1-(2,4-dichlorophenyl)sulfanyl-4-nitrobenzene
CID 70143774
5-(2,5-dichlorophenyl)sulfanyl-2-nitroaniline
CID 106752170
6-chloro-2-(2,5-dichlorophenyl)sulfanyl-3-nitropyridine
CID 43260475
N-bromo-5-chloro-2-nitroaniline
CID 150892624
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5-chloro-2-nitrobenzoate
CID 2602567
methyl 3-(5-chloro-2-nitrophenyl)sulfanylbutanoate
CID 113315950
4-chloro-2-(2-nitrophenyl)sulfanylbenzoic acid
CID 63083195
2,4-dimethyl-1-(2-nitrophenyl)sulfanylbenzene;ethane;methane
CID 145260631

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-nitrophenyl)sulfanyl-1,3,5-trimethylbenzene?
The IUPAC name of 2-(5-chloro-2-nitrophenyl)sulfanyl-1,3,5-trimethylbenzene (CID 71389298) is 2-(5-chloro-2-nitrophenyl)sulfanyl-1,3,5-trimethylbenzene.
What is the SMILES notation for 2-(5-chloro-2-nitrophenyl)sulfanyl-1,3,5-trimethylbenzene?
The canonical SMILES for 2-(5-chloro-2-nitrophenyl)sulfanyl-1,3,5-trimethylbenzene is Cc1cc(C)c(Sc2cc(Cl)ccc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of 2-(5-chloro-2-nitrophenyl)sulfanyl-1,3,5-trimethylbenzene?
The InChIKey is GCVCTNSGNHYQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2S/c1-9-6-10(2)15(11(3)7-9)20-14-8-12(16)4-5-13(14)17(18)19/h4-8H,1-3H3.
What are the key properties of 2-(5-chloro-2-nitrophenyl)sulfanyl-1,3,5-trimethylbenzene?
2-(5-chloro-2-nitrophenyl)sulfanyl-1,3,5-trimethylbenzene has a molecular weight of 307.80 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-nitrophenyl)sulfanyl-1,3,5-trimethylbenzene is sourced from PubChem (CID 71389298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).