S-(4-nitrophenyl) 4-heptoxybenzenecarbothioate

C20H23NO4S — CID 71394992

IUPACS-(4-nitrophenyl) 4-heptoxybenzenecarbothioate
SMILESCCCCCCCOc1ccc(C(=O)Sc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H23NO4S/c1-2-3-4-5-6-15-25-18-11-7-16(8-12-18)20(22)26-19-13-9-17(10-14-19)21(23)24/h7-14H,2-6,15H2,1H3
InChIKeyLCJYRKQJWLXABR-UHFFFAOYSA-N
MW373.47 g/mol
LogP5.88
Rot. Bonds10

About S-(4-nitrophenyl) 4-heptoxybenzenecarbothioate

S-(4-nitrophenyl) 4-heptoxybenzenecarbothioate (PubChem CID 71394992) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is S-(4-nitrophenyl) 4-heptoxybenzenecarbothioate.

Molecular Properties

Compound NameS-(4-nitrophenyl) 4-heptoxybenzenecarbothioate
PubChem CID71394992
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC NameS-(4-nitrophenyl) 4-heptoxybenzenecarbothioate
SMILESCCCCCCCOc1ccc(C(=O)Sc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H23NO4S/c1-2-3-4-5-6-15-25-18-11-7-16(8-12-18)20(22)26-19-13-9-17(10-14-19)21(23)24/h7-14H,2-6,15H2,1H3
InChIKeyLCJYRKQJWLXABR-UHFFFAOYSA-N
XLogP5.88
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.47
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-(4-butoxyphenyl) 4-heptoxybenzenecarbothioate
CID 101070502
S-(4-methylphenyl) 4-hexoxybenzenecarbothioate
CID 71385543
1-nitro-4-octadecoxybenzene
CID 4258205
S-(4-butylphenyl) 4-heptoxybenzenecarbothioate
CID 71394996
1-nitro-4-[1-(4-octoxyphenyl)ethenyl]benzene
CID 19835485
formic acid;1-hexoxy-4-nitrobenzene
CID 171658812
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
1-nitro-4-[4-(4-octoxyphenyl)buta-1,3-diynyl]benzene
CID 10022348
S-(4-dodecoxyphenyl) 4-(2-fluorohexoxy)benzenecarbothioate
CID 88645801
S-(4-octoxyphenyl) 4-(2-fluorodecoxy)benzenecarbothioate
CID 14297710
4-hexoxy-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 4930776
4-heptoxy-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 4950785

Frequently Asked Questions

What is the IUPAC name of S-(4-nitrophenyl) 4-heptoxybenzenecarbothioate?
The IUPAC name of S-(4-nitrophenyl) 4-heptoxybenzenecarbothioate (CID 71394992) is S-(4-nitrophenyl) 4-heptoxybenzenecarbothioate.
What is the SMILES notation for S-(4-nitrophenyl) 4-heptoxybenzenecarbothioate?
The canonical SMILES for S-(4-nitrophenyl) 4-heptoxybenzenecarbothioate is CCCCCCCOc1ccc(C(=O)Sc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of S-(4-nitrophenyl) 4-heptoxybenzenecarbothioate?
The InChIKey is LCJYRKQJWLXABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-2-3-4-5-6-15-25-18-11-7-16(8-12-18)20(22)26-19-13-9-17(10-14-19)21(23)24/h7-14H,2-6,15H2,1H3.
What are the key properties of S-(4-nitrophenyl) 4-heptoxybenzenecarbothioate?
S-(4-nitrophenyl) 4-heptoxybenzenecarbothioate has a molecular weight of 373.47 g/mol, XLogP of 5.88, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-nitrophenyl) 4-heptoxybenzenecarbothioate is sourced from PubChem (CID 71394992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).