1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene

C13H10ClNO3S — CID 91875623

IUPAC1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene
SMILESCOc1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10ClNO3S/c1-18-10-4-7-13(12(8-10)15(16)17)19-11-5-2-9(14)3-6-11/h2-8H,1H3
InChIKeyBSRYNCDSNVJGSH-UHFFFAOYSA-N
MW295.75 g/mol
LogP4.41
Rot. Bonds4

About 1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene

1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene (PubChem CID 91875623) has the molecular formula C13H10ClNO3S and a molecular weight of 295.75 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene
PubChem CID91875623
Molecular FormulaC13H10ClNO3S
Molecular Weight295.75 g/mol
Exact Mass295.01
IUPAC Name1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene
SMILESCOc1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H10ClNO3S/c1-18-10-4-7-13(12(8-10)15(16)17)19-11-5-2-9(14)3-6-11/h2-8H,1H3
InChIKeyBSRYNCDSNVJGSH-UHFFFAOYSA-N
XLogP4.41
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621
1-(4-methoxyphenyl)sulfanyl-4-methylsulfonyl-2-nitrobenzene
CID 9172407
4-ethyl-1-(4-methoxyphenyl)sulfanyl-2-nitrobenzene
CID 91879140
4-(4-chlorophenyl)sulfanyl-3-nitroaniline
CID 15580151
1-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-N-methoxymethanimine
CID 2766462
2-(4-chloro-2-nitrophenyl)sulfanyl-5-methoxybenzoic acid
CID 24749717
4-chloro-1-(4-iodophenyl)sulfanyl-2-nitrobenzene
CID 91876729
1-(4-chlorophenyl)sulfanyl-2-methoxy-4-nitrobenzene
CID 91876614
3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 5210051
N,N-diethyl-4-(4-methoxyphenyl)sulfanyl-3-nitrobenzenesulfonamide
CID 9172416
4-(4-chlorophenyl)sulfanyl-N-[(2R)-1-methoxypropan-2-yl]-3-nitrobenzenesulfonamide
CID 9213087
1-[4-[4-(2,4-dinitrophenyl)sulfanylphenoxy]phenyl]sulfanyl-2,4-dinitrobenzene
CID 3090660

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene?
The IUPAC name of 1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene (CID 91875623) is 1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene.
What is the SMILES notation for 1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene?
The canonical SMILES for 1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene is COc1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene?
The InChIKey is BSRYNCDSNVJGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO3S/c1-18-10-4-7-13(12(8-10)15(16)17)19-11-5-2-9(14)3-6-11/h2-8H,1H3.
What are the key properties of 1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene?
1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene has a molecular weight of 295.75 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene is sourced from PubChem (CID 91875623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).