1-nitro-4-prop-1-en-2-ylsulfanylbenzene

C9H9NO2S — CID 57106376

IUPAC1-nitro-4-prop-1-en-2-ylsulfanylbenzene
SMILESC=C(C)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO2S/c1-7(2)13-9-5-3-8(4-6-9)10(11)12/h3-6H,1H2,2H3
InChIKeyRMBWZSITSAGYFL-UHFFFAOYSA-N
MW195.24 g/mol
LogP3.22
Rot. Bonds3

About 1-nitro-4-prop-1-en-2-ylsulfanylbenzene

1-nitro-4-prop-1-en-2-ylsulfanylbenzene (PubChem CID 57106376) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is 1-nitro-4-prop-1-en-2-ylsulfanylbenzene.

Molecular Properties

Compound Name1-nitro-4-prop-1-en-2-ylsulfanylbenzene
PubChem CID57106376
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name1-nitro-4-prop-1-en-2-ylsulfanylbenzene
SMILESC=C(C)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO2S/c1-7(2)13-9-5-3-8(4-6-9)10(11)12/h3-6H,1H2,2H3
InChIKeyRMBWZSITSAGYFL-UHFFFAOYSA-N
XLogP3.22
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(4-nitrophenyl)sulfanylbenzene
CID 14655
3-methyl-3-(4-nitrophenyl)sulfanylbutan-2-one
CID 132576096
1-(4-nitrophenyl)ethenethiol
CID 175251308
1-nitro-4-[(4-nitrophenyl)tetrasulfanyl]benzene
CID 11090037
formic acid;1-nitro-4-[(4-nitrophenyl)disulfanyl]benzene
CID 158646352
1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-nitrobenzene
CID 12670654
4-nitrophenol;propan-2-one
CID 18924338
(4-nitrophenyl) thiohypochlorite;propane
CID 144684047
1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-methylbenzene
CID 175970464
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
1-ethynylsulfanyl-4-nitrobenzene
CID 69460763
1-(1-fluoroethenyl)-4-nitrobenzene
CID 11205987

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-prop-1-en-2-ylsulfanylbenzene?
The IUPAC name of 1-nitro-4-prop-1-en-2-ylsulfanylbenzene (CID 57106376) is 1-nitro-4-prop-1-en-2-ylsulfanylbenzene.
What is the SMILES notation for 1-nitro-4-prop-1-en-2-ylsulfanylbenzene?
The canonical SMILES for 1-nitro-4-prop-1-en-2-ylsulfanylbenzene is C=C(C)Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-nitro-4-prop-1-en-2-ylsulfanylbenzene?
The InChIKey is RMBWZSITSAGYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-7(2)13-9-5-3-8(4-6-9)10(11)12/h3-6H,1H2,2H3.
What are the key properties of 1-nitro-4-prop-1-en-2-ylsulfanylbenzene?
1-nitro-4-prop-1-en-2-ylsulfanylbenzene has a molecular weight of 195.24 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-prop-1-en-2-ylsulfanylbenzene is sourced from PubChem (CID 57106376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).