S-(2-nitrophenyl) benzenecarbothioate

C13H9NO3S — CID 88807973

IUPACS-(2-nitrophenyl) benzenecarbothioate
SMILESO=C(Sc1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H9NO3S/c15-13(10-6-2-1-3-7-10)18-12-9-5-4-8-11(12)14(16)17/h1-9H
InChIKeyMWGRNHXZSKPREF-UHFFFAOYSA-N
MW259.29 g/mol
LogP3.53
Rot. Bonds3

About S-(2-nitrophenyl) benzenecarbothioate

S-(2-nitrophenyl) benzenecarbothioate (PubChem CID 88807973) has the molecular formula C13H9NO3S and a molecular weight of 259.29 g/mol. Its IUPAC name is S-(2-nitrophenyl) benzenecarbothioate.

Molecular Properties

Compound NameS-(2-nitrophenyl) benzenecarbothioate
PubChem CID88807973
Molecular FormulaC13H9NO3S
Molecular Weight259.29 g/mol
Exact Mass259.03
IUPAC NameS-(2-nitrophenyl) benzenecarbothioate
SMILESO=C(Sc1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H9NO3S/c15-13(10-6-2-1-3-7-10)18-12-9-5-4-8-11(12)14(16)17/h1-9H
InChIKeyMWGRNHXZSKPREF-UHFFFAOYSA-N
XLogP3.53
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

(E)-3-hydroxy-2-(2-nitrophenyl)sulfanyl-1,3-diphenylprop-2-en-1-one
CID 6200519
1-[(E)-2-chloro-1-phenylethenyl]sulfanyl-2-nitrobenzene
CID 134935038
(2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 13375100
[(E)-2-(2-nitrophenyl)sulfanyl-3-oxo-1,3-diphenylprop-1-enyl] 4-methylbenzoate
CID 39920908
2-(2-nitrophenyl)sulfanylbutanoic acid
CID 43808907
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
3-chloro-4-(2-nitrophenyl)sulfanylbenzoic acid
CID 63089661
(2S)-2-amino-3-[2-(2-nitrophenyl)sulfanylphenyl]propanoic acid
CID 91873682
5-(2-nitrophenyl)sulfanylpentanoic acid
CID 43439334
1-(difluoromethylsulfanyl)-2-nitrobenzene
CID 131851739
1-tert-butylsulfanyl-2-nitrobenzene
CID 15655967

Frequently Asked Questions

What is the IUPAC name of S-(2-nitrophenyl) benzenecarbothioate?
The IUPAC name of S-(2-nitrophenyl) benzenecarbothioate (CID 88807973) is S-(2-nitrophenyl) benzenecarbothioate.
What is the SMILES notation for S-(2-nitrophenyl) benzenecarbothioate?
The canonical SMILES for S-(2-nitrophenyl) benzenecarbothioate is O=C(Sc1ccccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of S-(2-nitrophenyl) benzenecarbothioate?
The InChIKey is MWGRNHXZSKPREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3S/c15-13(10-6-2-1-3-7-10)18-12-9-5-4-8-11(12)14(16)17/h1-9H.
What are the key properties of S-(2-nitrophenyl) benzenecarbothioate?
S-(2-nitrophenyl) benzenecarbothioate has a molecular weight of 259.29 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-nitrophenyl) benzenecarbothioate is sourced from PubChem (CID 88807973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).