1-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-2-fluoro-5-nitrobenzene

C10H10BrClFNO2S — CID 66103130

IUPAC1-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-2-fluoro-5-nitrobenzene
SMILESCC(CCl)CSc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10BrClFNO2S/c1-6(4-12)5-17-10-3-8(13)7(11)2-9(10)14(15)16/h2-3,6H,4-5H2,1H3
InChIKeyRAKCLQXJXVCHNM-UHFFFAOYSA-N
MW342.62 g/mol
LogP4.46
Rot. Bonds5

About 1-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-2-fluoro-5-nitrobenzene

1-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-2-fluoro-5-nitrobenzene (PubChem CID 66103130) has the molecular formula C10H10BrClFNO2S and a molecular weight of 342.62 g/mol. Its IUPAC name is 1-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-2-fluoro-5-nitrobenzene.

Molecular Properties

Compound Name1-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-2-fluoro-5-nitrobenzene
PubChem CID66103130
Molecular FormulaC10H10BrClFNO2S
Molecular Weight342.62 g/mol
Exact Mass340.93
IUPAC Name1-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-2-fluoro-5-nitrobenzene
SMILESCC(CCl)CSc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10BrClFNO2S/c1-6(4-12)5-17-10-3-8(13)7(11)2-9(10)14(15)16/h2-3,6H,4-5H2,1H3
InChIKeyRAKCLQXJXVCHNM-UHFFFAOYSA-N
XLogP4.46
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.62
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

2-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylethanol
CID 66110883
1-(4-bromo-5-fluoro-2-nitrophenyl)propan-2-amine
CID 66110527
methyl 2-[1-[(4-bromo-5-fluoro-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776916
1-chloro-4-(3-chloropropylsulfanyl)-2-fluoro-5-nitrobenzene
CID 66128055
2-(3-chloro-2-methylpropyl)sulfanyl-3-nitropyridine
CID 66103569
1-(4-bromo-5-fluoro-2-nitrophenyl)-N,3-dimethylbutan-2-amine
CID 66109943
methyl 3-(5-fluoro-4-iodo-2-nitrophenyl)sulfanyl-2-methylpropanoate
CID 66115797
methyl 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylacetate
CID 15644610
4-(4-bromo-5-fluoro-2-nitrophenyl)sulfanylbenzoic acid
CID 66110455
1-chloro-4-(3-chloro-2-methylpropyl)sulfonyl-2-fluoro-5-nitrobenzene
CID 66102910
4-bromo-5-fluoro-2-nitrobenzoyl chloride
CID 124925511
1-(4-bromo-5-fluoro-2-nitrophenyl)butan-2-amine
CID 66111121

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-2-fluoro-5-nitrobenzene?
The IUPAC name of 1-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-2-fluoro-5-nitrobenzene (CID 66103130) is 1-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-2-fluoro-5-nitrobenzene.
What is the SMILES notation for 1-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-2-fluoro-5-nitrobenzene?
The canonical SMILES for 1-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-2-fluoro-5-nitrobenzene is CC(CCl)CSc1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-2-fluoro-5-nitrobenzene?
The InChIKey is RAKCLQXJXVCHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClFNO2S/c1-6(4-12)5-17-10-3-8(13)7(11)2-9(10)14(15)16/h2-3,6H,4-5H2,1H3.
What are the key properties of 1-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-2-fluoro-5-nitrobenzene?
1-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-2-fluoro-5-nitrobenzene has a molecular weight of 342.62 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(3-chloro-2-methylpropyl)sulfanyl-2-fluoro-5-nitrobenzene is sourced from PubChem (CID 66103130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).