1-chloro-2-nitro-4-(pentylsulfanylmethyl)benzene

C12H16ClNO2S — CID 107747447

IUPAC1-chloro-2-nitro-4-(pentylsulfanylmethyl)benzene
SMILESCCCCCSCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16ClNO2S/c1-2-3-4-7-17-9-10-5-6-11(13)12(8-10)14(15)16/h5-6,8H,2-4,7,9H2,1H3
InChIKeyBWUZFOKPVIOMKN-UHFFFAOYSA-N
MW273.78 g/mol
LogP4.67
Rot. Bonds7

About 1-chloro-2-nitro-4-(pentylsulfanylmethyl)benzene

1-chloro-2-nitro-4-(pentylsulfanylmethyl)benzene (PubChem CID 107747447) has the molecular formula C12H16ClNO2S and a molecular weight of 273.78 g/mol. Its IUPAC name is 1-chloro-2-nitro-4-(pentylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-chloro-2-nitro-4-(pentylsulfanylmethyl)benzene
PubChem CID107747447
Molecular FormulaC12H16ClNO2S
Molecular Weight273.78 g/mol
Exact Mass273.06
IUPAC Name1-chloro-2-nitro-4-(pentylsulfanylmethyl)benzene
SMILESCCCCCSCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H16ClNO2S/c1-2-3-4-7-17-9-10-5-6-11(13)12(8-10)14(15)16/h5-6,8H,2-4,7,9H2,1H3
InChIKeyBWUZFOKPVIOMKN-UHFFFAOYSA-N
XLogP4.67
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-chloro-2-nitro-4-(pentylsulfanylmethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-nitro-5-(pentylsulfanylmethyl)-N-propylaniline
CID 107756444
ethyl 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]acetate
CID 43618243
N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylpropan-1-amine
CID 114248129
N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]butan-1-amine
CID 43350299
1-bromo-2-nitro-4-(propylsulfanylmethyl)benzene
CID 115558251
N-[(4-chloro-3-nitrophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 63481397
1-chloro-4-ethylsulfanyl-2-nitrobenzene
CID 91876502
N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanamine
CID 61441186
1-chloro-4-[(4-methylphenyl)methyl]-2-nitrobenzene
CID 59408136
1,3-bis(octadecylsulfanylmethyl)benzene
CID 170908895
2-[(4-chloro-3-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine
CID 61297511
1-chloro-4-(methylperoxymethyl)-2-nitrobenzene
CID 89234318

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-nitro-4-(pentylsulfanylmethyl)benzene?
The IUPAC name of 1-chloro-2-nitro-4-(pentylsulfanylmethyl)benzene (CID 107747447) is 1-chloro-2-nitro-4-(pentylsulfanylmethyl)benzene.
What is the SMILES notation for 1-chloro-2-nitro-4-(pentylsulfanylmethyl)benzene?
The canonical SMILES for 1-chloro-2-nitro-4-(pentylsulfanylmethyl)benzene is CCCCCSCc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-chloro-2-nitro-4-(pentylsulfanylmethyl)benzene?
The InChIKey is BWUZFOKPVIOMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c1-2-3-4-7-17-9-10-5-6-11(13)12(8-10)14(15)16/h5-6,8H,2-4,7,9H2,1H3.
What are the key properties of 1-chloro-2-nitro-4-(pentylsulfanylmethyl)benzene?
1-chloro-2-nitro-4-(pentylsulfanylmethyl)benzene has a molecular weight of 273.78 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-nitro-4-(pentylsulfanylmethyl)benzene is sourced from PubChem (CID 107747447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).