2-amino-5-hexylbenzenethiol;zinc

C12H19NSZn — CID 67602653

IUPAC2-amino-5-hexylbenzenethiol;zinc
SMILESCCCCCCc1ccc(N)c(S)c1.[Zn]
InChIInChI=1S/C12H19NS.Zn/c1-2-3-4-5-6-10-7-8-11(13)12(14)9-10;/h7-9,14H,2-6,13H2,1H3;
InChIKeyMPDNYRCZVPBHCD-UHFFFAOYSA-N
MW274.75 g/mol
LogP3.68
Rot. Bonds5

About 2-amino-5-hexylbenzenethiol;zinc

2-amino-5-hexylbenzenethiol;zinc (PubChem CID 67602653) has the molecular formula C12H19NSZn and a molecular weight of 274.75 g/mol. Its IUPAC name is 2-amino-5-hexylbenzenethiol;zinc.

Molecular Properties

Compound Name2-amino-5-hexylbenzenethiol;zinc
PubChem CID67602653
Molecular FormulaC12H19NSZn
Molecular Weight274.75 g/mol
Exact Mass273.05
IUPAC Name2-amino-5-hexylbenzenethiol;zinc
SMILESCCCCCCc1ccc(N)c(S)c1.[Zn]
InChIInChI=1S/C12H19NS.Zn/c1-2-3-4-5-6-10-7-8-11(13)12(14)9-10;/h7-9,14H,2-6,13H2,1H3;
InChIKeyMPDNYRCZVPBHCD-UHFFFAOYSA-N
XLogP3.68
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-octylbenzene-1,2-dithiol
CID 139661282
4-heptyl-2-methylaniline
CID 23348805
2-chloro-4-heptylaniline
CID 21161447
2-fluoro-4-pentylaniline
CID 146198864
4-hexyl-2-methylbenzenethiol
CID 139814774
4-hexyl-2-methoxyaniline
CID 70551686
4-decyl-6-octylnaphthalen-1-amine
CID 139692308
4-hexadecylaniline
CID 571906
4-dodecylaniline;nonadecane
CID 155059812
2-amino-5-(3-amino-3-methylbutyl)benzenethiol
CID 116994200
4-[[4-[8-[4-[(4-amino-3-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-2-octylaniline
CID 22920280
4-[[4-[7-[4-[(4-amino-3-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-2-hexylaniline
CID 22921018

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-hexylbenzenethiol;zinc?
The IUPAC name of 2-amino-5-hexylbenzenethiol;zinc (CID 67602653) is 2-amino-5-hexylbenzenethiol;zinc.
What is the SMILES notation for 2-amino-5-hexylbenzenethiol;zinc?
The canonical SMILES for 2-amino-5-hexylbenzenethiol;zinc is CCCCCCc1ccc(N)c(S)c1.[Zn].
What is the InChIKey of 2-amino-5-hexylbenzenethiol;zinc?
The InChIKey is MPDNYRCZVPBHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS.Zn/c1-2-3-4-5-6-10-7-8-11(13)12(14)9-10;/h7-9,14H,2-6,13H2,1H3;.
What are the key properties of 2-amino-5-hexylbenzenethiol;zinc?
2-amino-5-hexylbenzenethiol;zinc has a molecular weight of 274.75 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-hexylbenzenethiol;zinc is sourced from PubChem (CID 67602653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).