1-chloro-3-nitro-2-propan-2-ylsulfanylbenzene

C9H10ClNO2S — CID 2823247

IUPAC1-chloro-3-nitro-2-propan-2-ylsulfanylbenzene
SMILESCC(C)Sc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H10ClNO2S/c1-6(2)14-9-7(10)4-3-5-8(9)11(12)13/h3-6H,1-2H3
InChIKeyMYKHRTSIOMWDFG-UHFFFAOYSA-N
MW231.70 g/mol
LogP3.75
Rot. Bonds3

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

1-chloro-3-nitro-2-propan-2-ylsulfanylbenzene (PubChem CID 2823247) has the molecular formula C9H10ClNO2S and a molecular weight of 231.70 g/mol. Its IUPAC name is 1-chloro-3-nitro-2-propan-2-ylsulfanylbenzene.

Molecular Properties

Compound Name1-chloro-3-nitro-2-propan-2-ylsulfanylbenzene
PubChem CID2823247
Molecular FormulaC9H10ClNO2S
Molecular Weight231.70 g/mol
Exact Mass231.01
IUPAC Name1-chloro-3-nitro-2-propan-2-ylsulfanylbenzene
SMILESCC(C)Sc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C9H10ClNO2S/c1-6(2)14-9-7(10)4-3-5-8(9)11(12)13/h3-6H,1-2H3
InChIKeyMYKHRTSIOMWDFG-UHFFFAOYSA-N
XLogP3.75
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.70
LogP ≤ 53.75
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 1-chloro-3-nitro-2-propan-2-ylsulfanylbenzene?
The IUPAC name of 1-chloro-3-nitro-2-propan-2-ylsulfanylbenzene (CID 2823247) is 1-chloro-3-nitro-2-propan-2-ylsulfanylbenzene.
What is the SMILES notation for 1-chloro-3-nitro-2-propan-2-ylsulfanylbenzene?
The canonical SMILES for 1-chloro-3-nitro-2-propan-2-ylsulfanylbenzene is CC(C)Sc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 1-chloro-3-nitro-2-propan-2-ylsulfanylbenzene?
The InChIKey is MYKHRTSIOMWDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2S/c1-6(2)14-9-7(10)4-3-5-8(9)11(12)13/h3-6H,1-2H3.
What are the key properties of 1-chloro-3-nitro-2-propan-2-ylsulfanylbenzene?
1-chloro-3-nitro-2-propan-2-ylsulfanylbenzene has a molecular weight of 231.70 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-nitro-2-propan-2-ylsulfanylbenzene is sourced from PubChem (CID 2823247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).