S-(3-nitrophenyl) methanethioate

C7H5NO3S — CID 91545239

IUPACS-(3-nitrophenyl) methanethioate
SMILESO=CSc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C7H5NO3S/c9-5-12-7-3-1-2-6(4-7)8(10)11/h1-5H
InChIKeyMCXVGBVWDYGCPA-UHFFFAOYSA-N
MW183.19 g/mol
LogP1.88
Rot. Bonds3

About S-(3-nitrophenyl) methanethioate

S-(3-nitrophenyl) methanethioate (PubChem CID 91545239) has the molecular formula C7H5NO3S and a molecular weight of 183.19 g/mol. Its IUPAC name is S-(3-nitrophenyl) methanethioate.

Molecular Properties

Compound NameS-(3-nitrophenyl) methanethioate
PubChem CID91545239
Molecular FormulaC7H5NO3S
Molecular Weight183.19 g/mol
Exact Mass183.00
IUPAC NameS-(3-nitrophenyl) methanethioate
SMILESO=CSc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C7H5NO3S/c9-5-12-7-3-1-2-6(4-7)8(10)11/h1-5H
InChIKeyMCXVGBVWDYGCPA-UHFFFAOYSA-N
XLogP1.88
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.19
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

1-nitro-3-propan-2-ylsulfanylbenzene
CID 12505027
formic acid;1-nitro-3-phenylbenzene
CID 158057338
1-fluoro-3-nitrobenzene;formic acid
CID 162160799
CID 175409039
CID 175409039
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
2-(3-nitrophenyl)sulfanylpropanenitrile
CID 130608330
azane;ethene;(3-nitrophenyl)sulfanylmethanethioic S-acid
CID 174784405
2-methyl-2-(3-nitrophenyl)sulfanylpropanoic acid
CID 81228054
(3-nitrophenyl) carbamimidothioate
CID 102426730
1-nitro-3-propoxysulfanylbenzene
CID 143236959
(3-nitrophenyl)phosphane
CID 101369545
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087

Frequently Asked Questions

What is the IUPAC name of S-(3-nitrophenyl) methanethioate?
The IUPAC name of S-(3-nitrophenyl) methanethioate (CID 91545239) is S-(3-nitrophenyl) methanethioate.
What is the SMILES notation for S-(3-nitrophenyl) methanethioate?
The canonical SMILES for S-(3-nitrophenyl) methanethioate is O=CSc1cccc([N+](=O)[O-])c1.
What is the InChIKey of S-(3-nitrophenyl) methanethioate?
The InChIKey is MCXVGBVWDYGCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3S/c9-5-12-7-3-1-2-6(4-7)8(10)11/h1-5H.
What are the key properties of S-(3-nitrophenyl) methanethioate?
S-(3-nitrophenyl) methanethioate has a molecular weight of 183.19 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-nitrophenyl) methanethioate is sourced from PubChem (CID 91545239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).