1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene

C13H10ClNO2S — CID 15716431

IUPAC1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene
SMILESO=[N+]([O-])c1ccc(SCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C13H10ClNO2S/c14-11-3-1-10(2-4-11)9-18-13-7-5-12(6-8-13)15(16)17/h1-8H,9H2
InChIKeyZSWIHXJAJRRDKD-UHFFFAOYSA-N
MW279.75 g/mol
LogP4.54
Rot. Bonds4

About 1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene

1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene (PubChem CID 15716431) has the molecular formula C13H10ClNO2S and a molecular weight of 279.75 g/mol. Its IUPAC name is 1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene
PubChem CID15716431
Molecular FormulaC13H10ClNO2S
Molecular Weight279.75 g/mol
Exact Mass279.01
IUPAC Name1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene
SMILESO=[N+]([O-])c1ccc(SCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C13H10ClNO2S/c14-11-3-1-10(2-4-11)9-18-13-7-5-12(6-8-13)15(16)17/h1-8H,9H2
InChIKeyZSWIHXJAJRRDKD-UHFFFAOYSA-N
XLogP4.54
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 54.54
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-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene
CID 4247940
1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene
CID 824891
1-chloro-4-[[(4-chlorophenyl)methylsulfanyl-(4-nitrophenyl)methyl]sulfanylmethyl]benzene
CID 134930183
5-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidine
CID 1483982
N-[2-(4-chlorophenyl)sulfanylethyl]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 2897719
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4-nitrophenyl)acetamide
CID 9258857
1,3-dimethyl-5-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 69420545
CID 70381437
CID 70381437
1-butoxy-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 69425203
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
1-chloro-4-nitrobenzene;ethane
CID 90737802
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 26756582

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene?
The IUPAC name of 1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene (CID 15716431) is 1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene.
What is the SMILES notation for 1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene?
The canonical SMILES for 1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene is O=[N+]([O-])c1ccc(SCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene?
The InChIKey is ZSWIHXJAJRRDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO2S/c14-11-3-1-10(2-4-11)9-18-13-7-5-12(6-8-13)15(16)17/h1-8H,9H2.
What are the key properties of 1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene?
1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene has a molecular weight of 279.75 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene is sourced from PubChem (CID 15716431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).