1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-methylbenzene

C14H11F2NO2S2 — CID 175970464

IUPAC1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-methylbenzene
SMILESCc1ccc(SC(F)(F)Sc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H11F2NO2S2/c1-10-2-6-12(7-3-10)20-14(15,16)21-13-8-4-11(5-9-13)17(18)19/h2-9H,1H3
InChIKeySUAQGLANERXMBL-UHFFFAOYSA-N
MW327.38 g/mol
LogP5.34
Rot. Bonds5

About 1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-methylbenzene

1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-methylbenzene (PubChem CID 175970464) has the molecular formula C14H11F2NO2S2 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-methylbenzene.

Molecular Properties

Compound Name1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-methylbenzene
PubChem CID175970464
Molecular FormulaC14H11F2NO2S2
Molecular Weight327.38 g/mol
Exact Mass327.02
IUPAC Name1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-methylbenzene
SMILESCc1ccc(SC(F)(F)Sc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H11F2NO2S2/c1-10-2-6-12(7-3-10)20-14(15,16)21-13-8-4-11(5-9-13)17(18)19/h2-9H,1H3
InChIKeySUAQGLANERXMBL-UHFFFAOYSA-N
XLogP5.34
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.38
LogP ≤ 55.34
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

1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-nitrobenzene
CID 12670654
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
1-methyl-4-nitrobenzene tritetrafluoroborate
CID 175186870
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene
CID 4247940
3-methyl-3-(4-nitrophenyl)sulfanylbutan-2-one
CID 132576096
4-methylphenol;4-nitrophenol
CID 68529378
ethanol;1-methyl-4-nitrobenzene
CID 91088173
(4-methylphenyl)-(4-nitrophenyl)imino-oxidoazanium
CID 14528183
2-fluoro-1-(4-methylphenyl)sulfanyl-4-nitrobenzene
CID 132550029
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-methylbenzene?
The IUPAC name of 1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-methylbenzene (CID 175970464) is 1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-methylbenzene.
What is the SMILES notation for 1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-methylbenzene?
The canonical SMILES for 1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-methylbenzene is Cc1ccc(SC(F)(F)Sc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-methylbenzene?
The InChIKey is SUAQGLANERXMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO2S2/c1-10-2-6-12(7-3-10)20-14(15,16)21-13-8-4-11(5-9-13)17(18)19/h2-9H,1H3.
What are the key properties of 1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-methylbenzene?
1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-methylbenzene has a molecular weight of 327.38 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-methylbenzene is sourced from PubChem (CID 175970464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).