1-(cyclopropylmethylsulfanyl)-4-nitrobenzene

C10H11NO2S — CID 68698105

IUPAC1-(cyclopropylmethylsulfanyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(SCC2CC2)cc1
InChIInChI=1S/C10H11NO2S/c12-11(13)9-3-5-10(6-4-9)14-7-8-1-2-8/h3-6,8H,1-2,7H2
InChIKeySKDCINKDFVMMND-UHFFFAOYSA-N
MW209.27 g/mol
LogP3.10
Rot. Bonds4

About 1-(cyclopropylmethylsulfanyl)-4-nitrobenzene

1-(cyclopropylmethylsulfanyl)-4-nitrobenzene (PubChem CID 68698105) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is 1-(cyclopropylmethylsulfanyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(cyclopropylmethylsulfanyl)-4-nitrobenzene
PubChem CID68698105
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Name1-(cyclopropylmethylsulfanyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(SCC2CC2)cc1
InChIInChI=1S/C10H11NO2S/c12-11(13)9-3-5-10(6-4-9)14-7-8-1-2-8/h3-6,8H,1-2,7H2
InChIKeySKDCINKDFVMMND-UHFFFAOYSA-N
XLogP3.10
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
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

ethane;3-[(4-nitrophenyl)sulfanylmethyl]oxetane
CID 156816993
N-cyclobutyl-N-methyl-2-[4-[(4-nitrophenyl)sulfanylmethyl]cyclohexyl]acetamide
CID 90761516
3-[2-(4-nitrophenyl)sulfanylethyl]azetidine
CID 107391956
2-(4-nitrophenyl)sulfanylacetate
CID 6949291
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
trifluoro-[(4-nitrophenyl)sulfanylmethyl]boranuide
CID 63701574
2-(4-nitrophenyl)sulfanylethane-1,1-diol
CID 71154077
1-(2-cyclopropylethoxy)-4-nitrobenzene
CID 67453725
1-(4-hydroxypiperidin-1-yl)-2-(4-nitrophenyl)sulfanylethanone
CID 43391770
1-butylsulfanyl-4-nitrobenzene
CID 12617397
1-cyclohexyl-N-methyl-2-(4-nitrophenyl)sulfanylethanamine
CID 104755032
3-[(4-nitrophenyl)sulfanylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
CID 152768725

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethylsulfanyl)-4-nitrobenzene?
The IUPAC name of 1-(cyclopropylmethylsulfanyl)-4-nitrobenzene (CID 68698105) is 1-(cyclopropylmethylsulfanyl)-4-nitrobenzene.
What is the SMILES notation for 1-(cyclopropylmethylsulfanyl)-4-nitrobenzene?
The canonical SMILES for 1-(cyclopropylmethylsulfanyl)-4-nitrobenzene is O=[N+]([O-])c1ccc(SCC2CC2)cc1.
What is the InChIKey of 1-(cyclopropylmethylsulfanyl)-4-nitrobenzene?
The InChIKey is SKDCINKDFVMMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c12-11(13)9-3-5-10(6-4-9)14-7-8-1-2-8/h3-6,8H,1-2,7H2.
What are the key properties of 1-(cyclopropylmethylsulfanyl)-4-nitrobenzene?
1-(cyclopropylmethylsulfanyl)-4-nitrobenzene has a molecular weight of 209.27 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethylsulfanyl)-4-nitrobenzene is sourced from PubChem (CID 68698105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).