4-chloro-2-nitro-1-propylsulfanylbenzene

C9H10ClNO2S — CID 2229618

IUPAC4-chloro-2-nitro-1-propylsulfanylbenzene
SMILESCCCSc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10ClNO2S/c1-2-5-14-9-4-3-7(10)6-8(9)11(12)13/h3-4,6H,2,5H2,1H3
InChIKeyUPTVAUWRMRJHMI-UHFFFAOYSA-N
MW231.70 g/mol
LogP3.75
Rot. Bonds4

About 4-chloro-2-nitro-1-propylsulfanylbenzene

4-chloro-2-nitro-1-propylsulfanylbenzene (PubChem CID 2229618) has the molecular formula C9H10ClNO2S and a molecular weight of 231.70 g/mol. Its IUPAC name is 4-chloro-2-nitro-1-propylsulfanylbenzene.

Molecular Properties

Compound Name4-chloro-2-nitro-1-propylsulfanylbenzene
PubChem CID2229618
Molecular FormulaC9H10ClNO2S
Molecular Weight231.70 g/mol
Exact Mass231.01
IUPAC Name4-chloro-2-nitro-1-propylsulfanylbenzene
SMILESCCCSc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10ClNO2S/c1-2-5-14-9-4-3-7(10)6-8(9)11(12)13/h3-4,6H,2,5H2,1H3
InChIKeyUPTVAUWRMRJHMI-UHFFFAOYSA-N
XLogP3.75
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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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Related Compounds

1-Benzenesulfonyl-4-chloro-2-nitro-benzene
CID 291461
4-Chloro-2-nitro-1-(phenylthio)benzene
CID 376977
4-Chloro-4'-nitrodiphenyl sulfide
CID 140869
1-(4-Chlorophenyl)sulfanyl-2-nitrobenzene
CID 365394
2-Chloro-4-nitro-1-phenylsulfanyl-benzene
CID 2806991
2-(4-Chloro-2-nitro-phenylsulfanyl)-phenylamine
CID 2807179
4-Chlorophenyl 2,4-dinitrophenyl sulfide
CID 459028
4-(4-Chloro-2-nitrophenyl)sulfanylaniline
CID 14531504
2-({4-Chloro-2-nitrophenyl}sulfanyl)cyclohexanone
CID 3440182
2-Nitrophenyl 4-chlorophenyl sulfone
CID 257545
2-(4-Chloro-2-nitrophenyl)sulfanylthiophene
CID 118723745
4-Nitro-4'-chlorodiphenylsulfoxide
CID 624554

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitro-1-propylsulfanylbenzene?
The IUPAC name of 4-chloro-2-nitro-1-propylsulfanylbenzene (CID 2229618) is 4-chloro-2-nitro-1-propylsulfanylbenzene.
What is the SMILES notation for 4-chloro-2-nitro-1-propylsulfanylbenzene?
The canonical SMILES for 4-chloro-2-nitro-1-propylsulfanylbenzene is CCCSc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-2-nitro-1-propylsulfanylbenzene?
The InChIKey is UPTVAUWRMRJHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2S/c1-2-5-14-9-4-3-7(10)6-8(9)11(12)13/h3-4,6H,2,5H2,1H3.
What are the key properties of 4-chloro-2-nitro-1-propylsulfanylbenzene?
4-chloro-2-nitro-1-propylsulfanylbenzene has a molecular weight of 231.70 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-1-propylsulfanylbenzene is sourced from PubChem (CID 2229618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).