1-(cyclopropylmethyl)-2-(methylsulfinylmethyl)-4-nitrobenzene

C12H15NO3S — CID 161151625

IUPAC1-(cyclopropylmethyl)-2-(methylsulfinylmethyl)-4-nitrobenzene
SMILESCS(=O)Cc1cc([N+](=O)[O-])ccc1CC1CC1
InChIInChI=1S/C12H15NO3S/c1-17(16)8-11-7-12(13(14)15)5-4-10(11)6-9-2-3-9/h4-5,7,9H,2-3,6,8H2,1H3
InChIKeyQYBBZGHMRNGXCX-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.43
Rot. Bonds5

About 1-(cyclopropylmethyl)-2-(methylsulfinylmethyl)-4-nitrobenzene

1-(cyclopropylmethyl)-2-(methylsulfinylmethyl)-4-nitrobenzene (PubChem CID 161151625) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-2-(methylsulfinylmethyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-2-(methylsulfinylmethyl)-4-nitrobenzene
PubChem CID161151625
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name1-(cyclopropylmethyl)-2-(methylsulfinylmethyl)-4-nitrobenzene
SMILESCS(=O)Cc1cc([N+](=O)[O-])ccc1CC1CC1
InChIInChI=1S/C12H15NO3S/c1-17(16)8-11-7-12(13(14)15)5-4-10(11)6-9-2-3-9/h4-5,7,9H,2-3,6,8H2,1H3
InChIKeyQYBBZGHMRNGXCX-UHFFFAOYSA-N
XLogP2.43
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.43
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

methyl 2-(methylsulfinylmethyl)-5-nitrobenzoate
CID 171778163
4-nitro-2-(piperidin-4-ylmethyl)phenol
CID 117344886
1-[[(S)-methylsulfinyl]methyl]-4-nitrobenzene
CID 135075556
[2-methyl-1-[2-(methylsulfinylmethyl)-4-nitrophenoxy]propan-2-yl] carbamate
CID 174949637
1,2-bis(bromomethyl)-4-nitrobenzene;ethane
CID 143301979
2-(chloromethyl)-N-(cyclopropylmethyl)-N-methyl-4-nitroaniline
CID 54884261
2-(cyclopropylmethoxymethyl)-4-nitroaniline
CID 62194301
2-[(cyclopropylmethylamino)methyl]-4-nitrophenol
CID 115602981
2-[(dimethylamino)methyl]-N,N-dimethyl-4-nitroaniline
CID 69081137
4-[2-(2-methylsulfinylethyl)-4-nitrophenyl]morpholine
CID 141441118
3-[(2-chloro-4-nitrophenyl)methylsulfinylmethyl]azetidine
CID 81196282
2-cyclopropyloxy-1-ethyl-4-nitrobenzene
CID 59026367

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-2-(methylsulfinylmethyl)-4-nitrobenzene?
The IUPAC name of 1-(cyclopropylmethyl)-2-(methylsulfinylmethyl)-4-nitrobenzene (CID 161151625) is 1-(cyclopropylmethyl)-2-(methylsulfinylmethyl)-4-nitrobenzene.
What is the SMILES notation for 1-(cyclopropylmethyl)-2-(methylsulfinylmethyl)-4-nitrobenzene?
The canonical SMILES for 1-(cyclopropylmethyl)-2-(methylsulfinylmethyl)-4-nitrobenzene is CS(=O)Cc1cc([N+](=O)[O-])ccc1CC1CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-2-(methylsulfinylmethyl)-4-nitrobenzene?
The InChIKey is QYBBZGHMRNGXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-17(16)8-11-7-12(13(14)15)5-4-10(11)6-9-2-3-9/h4-5,7,9H,2-3,6,8H2,1H3.
What are the key properties of 1-(cyclopropylmethyl)-2-(methylsulfinylmethyl)-4-nitrobenzene?
1-(cyclopropylmethyl)-2-(methylsulfinylmethyl)-4-nitrobenzene has a molecular weight of 253.32 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-2-(methylsulfinylmethyl)-4-nitrobenzene is sourced from PubChem (CID 161151625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).