1-(3-chloropropylsulfanyl)-4-methyl-2-nitrobenzene

C10H12ClNO2S — CID 66113438

IUPAC1-(3-chloropropylsulfanyl)-4-methyl-2-nitrobenzene
SMILESCc1ccc(SCCCCl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12ClNO2S/c1-8-3-4-10(15-6-2-5-11)9(7-8)12(13)14/h3-4,7H,2,5-6H2,1H3
InChIKeyNROYWTWWBYPESM-UHFFFAOYSA-N
MW245.73 g/mol
LogP3.62
Rot. Bonds5

About 1-(3-chloropropylsulfanyl)-4-methyl-2-nitrobenzene

1-(3-chloropropylsulfanyl)-4-methyl-2-nitrobenzene (PubChem CID 66113438) has the molecular formula C10H12ClNO2S and a molecular weight of 245.73 g/mol. Its IUPAC name is 1-(3-chloropropylsulfanyl)-4-methyl-2-nitrobenzene.

Molecular Properties

Compound Name1-(3-chloropropylsulfanyl)-4-methyl-2-nitrobenzene
PubChem CID66113438
Molecular FormulaC10H12ClNO2S
Molecular Weight245.73 g/mol
Exact Mass245.03
IUPAC Name1-(3-chloropropylsulfanyl)-4-methyl-2-nitrobenzene
SMILESCc1ccc(SCCCCl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12ClNO2S/c1-8-3-4-10(15-6-2-5-11)9(7-8)12(13)14/h3-4,7H,2,5-6H2,1H3
InChIKeyNROYWTWWBYPESM-UHFFFAOYSA-N
XLogP3.62
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-nitro-1-propylsulfanylbenzene
CID 58521833
2-(4-methyl-2-nitrophenyl)sulfanylethanol
CID 43446267
1-benzylsulfanyl-4-methyl-2-nitrobenzene
CID 59110956
1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene
CID 3460056
1-chloro-4-(3-chloropropylsulfanyl)-2-fluoro-5-nitrobenzene
CID 66128055
4-hexadecylsulfanyl-3-nitrobenzenesulfonyl chloride
CID 172969540
4-(2-chloroethylsulfanyl)-3-nitrobenzoic acid
CID 67241677
2-(3-chloropropylsulfanyl)-5-nitrobenzonitrile
CID 66126343
1,4-dimethyl-2-nitrobenzene
CID 20849377
1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621
4-methyl-2-nitrophenolate
CID 6989903
3-nitro-4-pentylsulfanylbenzoic acid
CID 70306198

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropylsulfanyl)-4-methyl-2-nitrobenzene?
The IUPAC name of 1-(3-chloropropylsulfanyl)-4-methyl-2-nitrobenzene (CID 66113438) is 1-(3-chloropropylsulfanyl)-4-methyl-2-nitrobenzene.
What is the SMILES notation for 1-(3-chloropropylsulfanyl)-4-methyl-2-nitrobenzene?
The canonical SMILES for 1-(3-chloropropylsulfanyl)-4-methyl-2-nitrobenzene is Cc1ccc(SCCCCl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-chloropropylsulfanyl)-4-methyl-2-nitrobenzene?
The InChIKey is NROYWTWWBYPESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2S/c1-8-3-4-10(15-6-2-5-11)9(7-8)12(13)14/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 1-(3-chloropropylsulfanyl)-4-methyl-2-nitrobenzene?
1-(3-chloropropylsulfanyl)-4-methyl-2-nitrobenzene has a molecular weight of 245.73 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropylsulfanyl)-4-methyl-2-nitrobenzene is sourced from PubChem (CID 66113438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).