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

C17H19NO3S — CID 69425203

IUPAC1-butoxy-4-[(4-nitrophenyl)sulfanylmethyl]benzene
SMILESCCCCOc1ccc(CSc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H19NO3S/c1-2-3-12-21-16-8-4-14(5-9-16)13-22-17-10-6-15(7-11-17)18(19)20/h4-11H,2-3,12-13H2,1H3
InChIKeyMKLIBHWBBGVWJC-UHFFFAOYSA-N
MW317.41 g/mol
LogP5.07
Rot. Bonds8

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

1-butoxy-4-[(4-nitrophenyl)sulfanylmethyl]benzene (PubChem CID 69425203) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-butoxy-4-[(4-nitrophenyl)sulfanylmethyl]benzene.

Molecular Properties

Compound Name1-butoxy-4-[(4-nitrophenyl)sulfanylmethyl]benzene
PubChem CID69425203
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name1-butoxy-4-[(4-nitrophenyl)sulfanylmethyl]benzene
SMILESCCCCOc1ccc(CSc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H19NO3S/c1-2-3-12-21-16-8-4-14(5-9-16)13-22-17-10-6-15(7-11-17)18(19)20/h4-11H,2-3,12-13H2,1H3
InChIKeyMKLIBHWBBGVWJC-UHFFFAOYSA-N
XLogP5.07
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.41
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-nitro-4-octadecoxybenzene
CID 4258205
1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene
CID 4247940
1-butylsulfanyl-4-nitrobenzene
CID 12617397
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
1-methyl-4-[2-(4-nitrophenyl)sulfanylethoxy]benzene
CID 134017030
1-dodecylsulfanyl-4-nitrobenzene
CID 13010698
1-hexylsulfanyl-4-nitrobenzene
CID 13010697
1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 15716431
1-nitro-4-[4-(4-octoxyphenyl)buta-1,3-diynyl]benzene
CID 10022348
S-(4-nitrophenyl) 4-heptoxybenzenecarbothioate
CID 71394992
formic acid;1-hexoxy-4-nitrobenzene
CID 171658812
1-(3-iodopropoxy)-4-nitrobenzene
CID 15675890

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[(4-nitrophenyl)sulfanylmethyl]benzene?
The IUPAC name of 1-butoxy-4-[(4-nitrophenyl)sulfanylmethyl]benzene (CID 69425203) is 1-butoxy-4-[(4-nitrophenyl)sulfanylmethyl]benzene.
What is the SMILES notation for 1-butoxy-4-[(4-nitrophenyl)sulfanylmethyl]benzene?
The canonical SMILES for 1-butoxy-4-[(4-nitrophenyl)sulfanylmethyl]benzene is CCCCOc1ccc(CSc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-butoxy-4-[(4-nitrophenyl)sulfanylmethyl]benzene?
The InChIKey is MKLIBHWBBGVWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-2-3-12-21-16-8-4-14(5-9-16)13-22-17-10-6-15(7-11-17)18(19)20/h4-11H,2-3,12-13H2,1H3.
What are the key properties of 1-butoxy-4-[(4-nitrophenyl)sulfanylmethyl]benzene?
1-butoxy-4-[(4-nitrophenyl)sulfanylmethyl]benzene has a molecular weight of 317.41 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[(4-nitrophenyl)sulfanylmethyl]benzene is sourced from PubChem (CID 69425203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).