2-chloro-5-methylsulfanyl-1,3-dinitrobenzene

C7H5ClN2O4S — CID 21442507

IUPAC2-chloro-5-methylsulfanyl-1,3-dinitrobenzene
SMILESCSc1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C7H5ClN2O4S/c1-15-4-2-5(9(11)12)7(8)6(3-4)10(13)14/h2-3H,1H3
InChIKeyLZSPHTZUVAEFKI-UHFFFAOYSA-N
MW248.65 g/mol
LogP2.88
Rot. Bonds3

About 2-chloro-5-methylsulfanyl-1,3-dinitrobenzene

2-chloro-5-methylsulfanyl-1,3-dinitrobenzene (PubChem CID 21442507) has the molecular formula C7H5ClN2O4S and a molecular weight of 248.65 g/mol. Its IUPAC name is 2-chloro-5-methylsulfanyl-1,3-dinitrobenzene.

Molecular Properties

Compound Name2-chloro-5-methylsulfanyl-1,3-dinitrobenzene
PubChem CID21442507
Molecular FormulaC7H5ClN2O4S
Molecular Weight248.65 g/mol
Exact Mass247.97
IUPAC Name2-chloro-5-methylsulfanyl-1,3-dinitrobenzene
SMILESCSc1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C7H5ClN2O4S/c1-15-4-2-5(9(11)12)7(8)6(3-4)10(13)14/h2-3H,1H3
InChIKeyLZSPHTZUVAEFKI-UHFFFAOYSA-N
XLogP2.88
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.65
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-chloro-5-methylsulfanyl-1,3-dinitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloro-2-methyl-5-methylsulfanyl-3-nitrobenzene
CID 131010212
2,3,4-trichloro-1,5-dinitrobenzene
CID 22875
1-fluoro-4-methylsulfanyl-2-nitrobenzene
CID 18509240
2,4-dichloro-3-methyl-1,5-dinitrobenzene
CID 619578
2,4-dichloro-3-fluoro-1,5-dinitrobenzene
CID 86775443
benzene;2-chloro-1,3,5-trinitrobenzene
CID 160949015
4-chloro-1,2,3-trimethyl-5-nitrobenzene
CID 162041077
4-chloro-3,5-dinitrobenzoyl chloride
CID 23451564
potassium 4-chloro-3,5-dinitrobenzenesulfonic acid
CID 54600157
4-chloro-3-methyl-5-nitrophenol
CID 118799935
(2,3,4-trichloro-5-nitrophenyl)boronic acid
CID 46738897
1-(4-methylsulfanyl-2-nitrophenyl)propan-1-one
CID 170836497

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methylsulfanyl-1,3-dinitrobenzene?
The IUPAC name of 2-chloro-5-methylsulfanyl-1,3-dinitrobenzene (CID 21442507) is 2-chloro-5-methylsulfanyl-1,3-dinitrobenzene.
What is the SMILES notation for 2-chloro-5-methylsulfanyl-1,3-dinitrobenzene?
The canonical SMILES for 2-chloro-5-methylsulfanyl-1,3-dinitrobenzene is CSc1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-chloro-5-methylsulfanyl-1,3-dinitrobenzene?
The InChIKey is LZSPHTZUVAEFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN2O4S/c1-15-4-2-5(9(11)12)7(8)6(3-4)10(13)14/h2-3H,1H3.
What are the key properties of 2-chloro-5-methylsulfanyl-1,3-dinitrobenzene?
2-chloro-5-methylsulfanyl-1,3-dinitrobenzene has a molecular weight of 248.65 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methylsulfanyl-1,3-dinitrobenzene is sourced from PubChem (CID 21442507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).