1-chloro-2-[(4-methylphenyl)sulfanylmethyl]-4-nitrobenzene

C14H12ClNO2S — CID 43350527

IUPAC1-chloro-2-[(4-methylphenyl)sulfanylmethyl]-4-nitrobenzene
SMILESCc1ccc(SCc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C14H12ClNO2S/c1-10-2-5-13(6-3-10)19-9-11-8-12(16(17)18)4-7-14(11)15/h2-8H,9H2,1H3
InChIKeyPXWZZLKOBDWSOS-UHFFFAOYSA-N
MW293.78 g/mol
LogP4.85
Rot. Bonds4

About 1-chloro-2-[(4-methylphenyl)sulfanylmethyl]-4-nitrobenzene

1-chloro-2-[(4-methylphenyl)sulfanylmethyl]-4-nitrobenzene (PubChem CID 43350527) has the molecular formula C14H12ClNO2S and a molecular weight of 293.78 g/mol. Its IUPAC name is 1-chloro-2-[(4-methylphenyl)sulfanylmethyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-chloro-2-[(4-methylphenyl)sulfanylmethyl]-4-nitrobenzene
PubChem CID43350527
Molecular FormulaC14H12ClNO2S
Molecular Weight293.78 g/mol
Exact Mass293.03
IUPAC Name1-chloro-2-[(4-methylphenyl)sulfanylmethyl]-4-nitrobenzene
SMILESCc1ccc(SCc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C14H12ClNO2S/c1-10-2-5-13(6-3-10)19-9-11-8-12(16(17)18)4-7-14(11)15/h2-8H,9H2,1H3
InChIKeyPXWZZLKOBDWSOS-UHFFFAOYSA-N
XLogP4.85
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 54.85
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

1-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-4-nitrobenzene
CID 43169241
1-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene
CID 43350570
1-chloro-2-[(2-chlorophenyl)sulfanylmethyl]-4-nitrobenzene
CID 43169240
1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene
CID 4247940
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methylpyrimidine
CID 62267130
N-[(2-chloro-5-nitrophenyl)methyl]-N-ethyl-4-methylaniline
CID 63479547
1,3-dimethyl-5-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 69420545
3-[(2-chloro-5-nitrophenyl)methylsulfanyl]oxetane
CID 79326375
1-chloro-2-(3-methylbutylsulfanylmethyl)-4-nitrobenzene
CID 107747493
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1,3-oxazole
CID 106921272
methyl 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]acetate
CID 43617901
1-(4-methylphenyl)-2-(4-nitrophenyl)sulfanylethanamine
CID 64611752

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[(4-methylphenyl)sulfanylmethyl]-4-nitrobenzene?
The IUPAC name of 1-chloro-2-[(4-methylphenyl)sulfanylmethyl]-4-nitrobenzene (CID 43350527) is 1-chloro-2-[(4-methylphenyl)sulfanylmethyl]-4-nitrobenzene.
What is the SMILES notation for 1-chloro-2-[(4-methylphenyl)sulfanylmethyl]-4-nitrobenzene?
The canonical SMILES for 1-chloro-2-[(4-methylphenyl)sulfanylmethyl]-4-nitrobenzene is Cc1ccc(SCc2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of 1-chloro-2-[(4-methylphenyl)sulfanylmethyl]-4-nitrobenzene?
The InChIKey is PXWZZLKOBDWSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2S/c1-10-2-5-13(6-3-10)19-9-11-8-12(16(17)18)4-7-14(11)15/h2-8H,9H2,1H3.
What are the key properties of 1-chloro-2-[(4-methylphenyl)sulfanylmethyl]-4-nitrobenzene?
1-chloro-2-[(4-methylphenyl)sulfanylmethyl]-4-nitrobenzene has a molecular weight of 293.78 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[(4-methylphenyl)sulfanylmethyl]-4-nitrobenzene is sourced from PubChem (CID 43350527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).