1-bromotetradecane;4-nitrobenzenethiol

C20H34BrNO2S — CID 174616685

IUPAC1-bromotetradecane;4-nitrobenzenethiol
SMILESCCCCCCCCCCCCCCBr.O=[N+]([O-])c1ccc(S)cc1
InChIInChI=1S/C14H29Br.C6H5NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15;8-7(9)5-1-3-6(10)4-2-5/h2-14H2,1H3;1-4,10H
InChIKeyJNGKZLMZWRISIJ-UHFFFAOYSA-N
MW432.47 g/mol
LogP7.97
Rot. Bonds13

About 1-bromotetradecane;4-nitrobenzenethiol

1-bromotetradecane;4-nitrobenzenethiol (PubChem CID 174616685) has the molecular formula C20H34BrNO2S and a molecular weight of 432.47 g/mol. Its IUPAC name is 1-bromotetradecane;4-nitrobenzenethiol.

Molecular Properties

Compound Name1-bromotetradecane;4-nitrobenzenethiol
PubChem CID174616685
Molecular FormulaC20H34BrNO2S
Molecular Weight432.47 g/mol
Exact Mass431.15
IUPAC Name1-bromotetradecane;4-nitrobenzenethiol
SMILESCCCCCCCCCCCCCCBr.O=[N+]([O-])c1ccc(S)cc1
InChIInChI=1S/C14H29Br.C6H5NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15;8-7(9)5-1-3-6(10)4-2-5/h2-14H2,1H3;1-4,10H
InChIKeyJNGKZLMZWRISIJ-UHFFFAOYSA-N
XLogP7.97
TPSA43.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 57.97
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-bromotetradecane;4-nitrobenzenethiol 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

N-hexyl-N-methyl-4-nitroaniline
CID 10799823
S-octyl 4-nitrobenzenecarbothioate
CID 12809680
1-nitro-4-octadecoxybenzene
CID 4258205
ethane;1-nitro-4-propylbenzene
CID 123575523
1-(11-bromoundecylsulfanyl)-4-nitrobenzene
CID 25198891
1-dodecylsulfanyl-4-nitrobenzene
CID 13010698
1-hexylsulfanyl-4-nitrobenzene
CID 13010697
N-hexyl-N-[4-(4-nitrophenyl)butyl]hexan-1-amine
CID 12923057
S-pentyl 4-nitrobenzenecarbothioate
CID 102257734
(4-nitrophenyl)-(4-sulfanylphenyl)methanone
CID 14374022
N-hexyl-N-methyl-4-[(4-nitrophenyl)diazenyl]aniline
CID 71322282
1-butyltellanyl-4-nitrobenzene
CID 11709306

Frequently Asked Questions

What is the IUPAC name of 1-bromotetradecane;4-nitrobenzenethiol?
The IUPAC name of 1-bromotetradecane;4-nitrobenzenethiol (CID 174616685) is 1-bromotetradecane;4-nitrobenzenethiol.
What is the SMILES notation for 1-bromotetradecane;4-nitrobenzenethiol?
The canonical SMILES for 1-bromotetradecane;4-nitrobenzenethiol is CCCCCCCCCCCCCCBr.O=[N+]([O-])c1ccc(S)cc1.
What is the InChIKey of 1-bromotetradecane;4-nitrobenzenethiol?
The InChIKey is JNGKZLMZWRISIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29Br.C6H5NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15;8-7(9)5-1-3-6(10)4-2-5/h2-14H2,1H3;1-4,10H.
What are the key properties of 1-bromotetradecane;4-nitrobenzenethiol?
1-bromotetradecane;4-nitrobenzenethiol has a molecular weight of 432.47 g/mol, XLogP of 7.97, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromotetradecane;4-nitrobenzenethiol is sourced from PubChem (CID 174616685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).