bis(octadecane-1-thiol);zinc

C36H76S2Zn — CID 87094547

IUPACbis(octadecane-1-thiol);zinc
SMILESCCCCCCCCCCCCCCCCCCS.CCCCCCCCCCCCCCCCCCS.[Zn]
InChIInChI=1S/2C18H38S.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;/h2*19H,2-18H2,1H3;
InChIKeyPJIXYZVTLFAAPF-UHFFFAOYSA-N
MW638.53 g/mol
LogP14.35
Rot. Bonds32

About bis(octadecane-1-thiol);zinc

bis(octadecane-1-thiol);zinc (PubChem CID 87094547) has the molecular formula C36H76S2Zn and a molecular weight of 638.53 g/mol. Its IUPAC name is bis(octadecane-1-thiol);zinc.

Molecular Properties

Compound Namebis(octadecane-1-thiol);zinc
PubChem CID87094547
Molecular FormulaC36H76S2Zn
Molecular Weight638.53 g/mol
Exact Mass636.47
IUPAC Namebis(octadecane-1-thiol);zinc
SMILESCCCCCCCCCCCCCCCCCCS.CCCCCCCCCCCCCCCCCCS.[Zn]
InChIInChI=1S/2C18H38S.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;/h2*19H,2-18H2,1H3;
InChIKeyPJIXYZVTLFAAPF-UHFFFAOYSA-N
XLogP14.35
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.53
LogP ≤ 514.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(dodecane-1-thiol);zinc
CID 87094417
decane-1-thiol
CID 8917
octadecane-1-thiol;octane-1-thiol
CID 158706451
bis(pentane-1-thiol);zinc
CID 87496779
decane-1-thiol;undecane-1-thiol
CID 174806736
dodecane-1-thiol
CID 8195
dodecane-1-thiol;palladium
CID 174472866
cobalt;dodecane-1-thiol
CID 158588427
CID 160700659
CID 160700659
iron;octane-1-thiol
CID 174785470
dodecane-1-thiol;methanol
CID 160961310
potassium;dodecane-1-thiol;hydride
CID 173164517

Frequently Asked Questions

What is the IUPAC name of bis(octadecane-1-thiol);zinc?
The IUPAC name of bis(octadecane-1-thiol);zinc (CID 87094547) is bis(octadecane-1-thiol);zinc.
What is the SMILES notation for bis(octadecane-1-thiol);zinc?
The canonical SMILES for bis(octadecane-1-thiol);zinc is CCCCCCCCCCCCCCCCCCS.CCCCCCCCCCCCCCCCCCS.[Zn].
What is the InChIKey of bis(octadecane-1-thiol);zinc?
The InChIKey is PJIXYZVTLFAAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H38S.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;/h2*19H,2-18H2,1H3;.
What are the key properties of bis(octadecane-1-thiol);zinc?
bis(octadecane-1-thiol);zinc has a molecular weight of 638.53 g/mol, XLogP of 14.35, 32 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(octadecane-1-thiol);zinc is sourced from PubChem (CID 87094547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).