1-nitro-3-propan-2-ylsulfanylbenzene

C9H11NO2S — CID 12505027

IUPAC1-nitro-3-propan-2-ylsulfanylbenzene
SMILESCC(C)Sc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H11NO2S/c1-7(2)13-9-5-3-4-8(6-9)10(11)12/h3-7H,1-2H3
InChIKeyXXBJOUVPMYFEMP-UHFFFAOYSA-N
MW197.26 g/mol
LogP3.10
Rot. Bonds3

About 1-nitro-3-propan-2-ylsulfanylbenzene

1-nitro-3-propan-2-ylsulfanylbenzene (PubChem CID 12505027) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 1-nitro-3-propan-2-ylsulfanylbenzene.

Molecular Properties

Compound Name1-nitro-3-propan-2-ylsulfanylbenzene
PubChem CID12505027
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name1-nitro-3-propan-2-ylsulfanylbenzene
SMILESCC(C)Sc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H11NO2S/c1-7(2)13-9-5-3-4-8(6-9)10(11)12/h3-7H,1-2H3
InChIKeyXXBJOUVPMYFEMP-UHFFFAOYSA-N
XLogP3.10
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 53.10
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

2-(3-nitrophenyl)sulfanylpropanenitrile
CID 130608330
S-(3-nitrophenyl) methanethioate
CID 91545239
3-nitro-N-[(4-propan-2-ylsulfanylphenyl)methylideneamino]aniline
CID 110842339
N-methyl-3-nitro-5-propan-2-ylsulfanylaniline
CID 80885281
2-(4-methoxyphenyl)-2-(3-nitrophenyl)sulfanylacetic acid
CID 110823437
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
1-nitro-3-propoxysulfanylbenzene
CID 143236959
2-methyl-2-(3-nitrophenyl)sulfanylpropanoic acid
CID 81228054
1-methyl-3-nitrobenzene
CID 7422
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088

Frequently Asked Questions

What is the IUPAC name of 1-nitro-3-propan-2-ylsulfanylbenzene?
The IUPAC name of 1-nitro-3-propan-2-ylsulfanylbenzene (CID 12505027) is 1-nitro-3-propan-2-ylsulfanylbenzene.
What is the SMILES notation for 1-nitro-3-propan-2-ylsulfanylbenzene?
The canonical SMILES for 1-nitro-3-propan-2-ylsulfanylbenzene is CC(C)Sc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-nitro-3-propan-2-ylsulfanylbenzene?
The InChIKey is XXBJOUVPMYFEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-7(2)13-9-5-3-4-8(6-9)10(11)12/h3-7H,1-2H3.
What are the key properties of 1-nitro-3-propan-2-ylsulfanylbenzene?
1-nitro-3-propan-2-ylsulfanylbenzene has a molecular weight of 197.26 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-3-propan-2-ylsulfanylbenzene is sourced from PubChem (CID 12505027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).