27-isocyanatoheptacosane-1-thiol

C28H55NOS — CID 87683899

IUPAC27-isocyanatoheptacosane-1-thiol
SMILESO=C=NCCCCCCCCCCCCCCCCCCCCCCCCCCCS
InChIInChI=1S/C28H55NOS/c30-28-29-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-31/h31H,1-27H2
InChIKeyPXSBJQFKLRRPBC-UHFFFAOYSA-N
MW453.82 g/mol
LogP10.00
Rot. Bonds27

About 27-isocyanatoheptacosane-1-thiol

27-isocyanatoheptacosane-1-thiol (PubChem CID 87683899) has the molecular formula C28H55NOS and a molecular weight of 453.82 g/mol. Its IUPAC name is 27-isocyanatoheptacosane-1-thiol.

Molecular Properties

Compound Name27-isocyanatoheptacosane-1-thiol
PubChem CID87683899
Molecular FormulaC28H55NOS
Molecular Weight453.82 g/mol
Exact Mass453.40
IUPAC Name27-isocyanatoheptacosane-1-thiol
SMILESO=C=NCCCCCCCCCCCCCCCCCCCCCCCCCCCS
InChIInChI=1S/C28H55NOS/c30-28-29-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-31/h31H,1-27H2
InChIKeyPXSBJQFKLRRPBC-UHFFFAOYSA-N
XLogP10.00
TPSA29.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.82
LogP ≤ 510.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
1,11-diisocyanatoundecan-6-one
CID 102249714
1-bromo-12-isocyanatododecane
CID 88839405
1-fluoro-6-isocyanatohexane
CID 83854345
1-chloro-7-isocyanatoheptane
CID 19019022
1-fluoro-14-isocyanatotetradecane
CID 171060665
14-isocyanatotetradecan-1-ol
CID 87683620
1-isocyanatodotriacontane
CID 87857577
9-isocyanatononan-1-ol
CID 87686288
1-fluoro-12-isocyanatododecane
CID 171060670

Frequently Asked Questions

What is the IUPAC name of 27-isocyanatoheptacosane-1-thiol?
The IUPAC name of 27-isocyanatoheptacosane-1-thiol (CID 87683899) is 27-isocyanatoheptacosane-1-thiol.
What is the SMILES notation for 27-isocyanatoheptacosane-1-thiol?
The canonical SMILES for 27-isocyanatoheptacosane-1-thiol is O=C=NCCCCCCCCCCCCCCCCCCCCCCCCCCCS.
What is the InChIKey of 27-isocyanatoheptacosane-1-thiol?
The InChIKey is PXSBJQFKLRRPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55NOS/c30-28-29-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-31/h31H,1-27H2.
What are the key properties of 27-isocyanatoheptacosane-1-thiol?
27-isocyanatoheptacosane-1-thiol has a molecular weight of 453.82 g/mol, XLogP of 10.00, 27 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 27-isocyanatoheptacosane-1-thiol is sourced from PubChem (CID 87683899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).