4-(4-nitrophenyl)sulfanylbutanoic acid

C10H11NO4S — CID 20986688

IUPAC4-(4-nitrophenyl)sulfanylbutanoic acid
SMILESO=C(O)CCCSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO4S/c12-10(13)2-1-7-16-9-5-3-8(4-6-9)11(14)15/h3-6H,1-2,7H2,(H,12,13)
InChIKeyDVCCWTSENWIEFL-UHFFFAOYSA-N
MW241.27 g/mol
LogP2.55
Rot. Bonds6

About 4-(4-nitrophenyl)sulfanylbutanoic acid

4-(4-nitrophenyl)sulfanylbutanoic acid (PubChem CID 20986688) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is 4-(4-nitrophenyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name4-(4-nitrophenyl)sulfanylbutanoic acid
PubChem CID20986688
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name4-(4-nitrophenyl)sulfanylbutanoic acid
SMILESO=C(O)CCCSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO4S/c12-10(13)2-1-7-16-9-5-3-8(4-6-9)11(14)15/h3-6H,1-2,7H2,(H,12,13)
InChIKeyDVCCWTSENWIEFL-UHFFFAOYSA-N
XLogP2.55
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 52.55
H-Bond Donors ≤ 51
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

3-(4-nitrophenyl)sulfanylpropanoyl chloride
CID 82041788
1-butylsulfanyl-4-nitrobenzene
CID 12617397
4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylbutan-1-one
CID 43793889
1-dodecylsulfanyl-4-nitrobenzene
CID 13010698
1-hexylsulfanyl-4-nitrobenzene
CID 13010697
1-(11-bromoundecylsulfanyl)-4-nitrobenzene
CID 25198891
2-(4-nitrophenyl)sulfanylacetate
CID 6949291
4-[4-(3-carboxypropylsulfanyl)phenyl]-4-oxobutanoic acid
CID 82165396
4-(4-tert-butylphenyl)sulfanylbutanoic acid
CID 20986950
N-[4-[3-(4-nitrophenoxy)propylsulfanyl]phenyl]acetamide
CID 60529148
4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanoic acid
CID 5177275
1-(3-azidopropylsulfanyl)-4-nitrobenzene
CID 59154540

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)sulfanylbutanoic acid?
The IUPAC name of 4-(4-nitrophenyl)sulfanylbutanoic acid (CID 20986688) is 4-(4-nitrophenyl)sulfanylbutanoic acid.
What is the SMILES notation for 4-(4-nitrophenyl)sulfanylbutanoic acid?
The canonical SMILES for 4-(4-nitrophenyl)sulfanylbutanoic acid is O=C(O)CCCSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-nitrophenyl)sulfanylbutanoic acid?
The InChIKey is DVCCWTSENWIEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c12-10(13)2-1-7-16-9-5-3-8(4-6-9)11(14)15/h3-6H,1-2,7H2,(H,12,13).
What are the key properties of 4-(4-nitrophenyl)sulfanylbutanoic acid?
4-(4-nitrophenyl)sulfanylbutanoic acid has a molecular weight of 241.27 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)sulfanylbutanoic acid is sourced from PubChem (CID 20986688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).