(2-nitrocyclohexen-1-yl)sulfinylbenzene

C12H13NO3S — CID 54435583

IUPAC(2-nitrocyclohexen-1-yl)sulfinylbenzene
SMILESO=[N+]([O-])C1=C(S(=O)c2ccccc2)CCCC1
InChIInChI=1S/C12H13NO3S/c14-13(15)11-8-4-5-9-12(11)17(16)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKeyWKMPJIZAYSMMRF-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.86
Rot. Bonds3

About (2-nitrocyclohexen-1-yl)sulfinylbenzene

(2-nitrocyclohexen-1-yl)sulfinylbenzene (PubChem CID 54435583) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is (2-nitrocyclohexen-1-yl)sulfinylbenzene.

Molecular Properties

Compound Name(2-nitrocyclohexen-1-yl)sulfinylbenzene
PubChem CID54435583
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name(2-nitrocyclohexen-1-yl)sulfinylbenzene
SMILESO=[N+]([O-])C1=C(S(=O)c2ccccc2)CCCC1
InChIInChI=1S/C12H13NO3S/c14-13(15)11-8-4-5-9-12(11)17(16)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKeyWKMPJIZAYSMMRF-UHFFFAOYSA-N
XLogP2.86
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.86
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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Frequently Asked Questions

What is the IUPAC name of (2-nitrocyclohexen-1-yl)sulfinylbenzene?
The IUPAC name of (2-nitrocyclohexen-1-yl)sulfinylbenzene (CID 54435583) is (2-nitrocyclohexen-1-yl)sulfinylbenzene.
What is the SMILES notation for (2-nitrocyclohexen-1-yl)sulfinylbenzene?
The canonical SMILES for (2-nitrocyclohexen-1-yl)sulfinylbenzene is O=[N+]([O-])C1=C(S(=O)c2ccccc2)CCCC1.
What is the InChIKey of (2-nitrocyclohexen-1-yl)sulfinylbenzene?
The InChIKey is WKMPJIZAYSMMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c14-13(15)11-8-4-5-9-12(11)17(16)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2.
What are the key properties of (2-nitrocyclohexen-1-yl)sulfinylbenzene?
(2-nitrocyclohexen-1-yl)sulfinylbenzene has a molecular weight of 251.31 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrocyclohexen-1-yl)sulfinylbenzene is sourced from PubChem (CID 54435583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).