1-isothiocyanatocyclododecene

C13H21NS — CID 71412443

IUPAC1-isothiocyanatocyclododecene
SMILESS=C=NC1=CCCCCCCCCCC1
InChIInChI=1S/C13H21NS/c15-12-14-13-10-8-6-4-2-1-3-5-7-9-11-13/h10H,1-9,11H2
InChIKeyPOTBQRXOIPFZGL-UHFFFAOYSA-N
MW223.38 g/mol
LogP4.89
Rot. Bonds1

About 1-isothiocyanatocyclododecene

1-isothiocyanatocyclododecene (PubChem CID 71412443) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 1-isothiocyanatocyclododecene.

Molecular Properties

Compound Name1-isothiocyanatocyclododecene
PubChem CID71412443
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name1-isothiocyanatocyclododecene
SMILESS=C=NC1=CCCCCCCCCCC1
InChIInChI=1S/C13H21NS/c15-12-14-13-10-8-6-4-2-1-3-5-7-9-11-13/h10H,1-9,11H2
InChIKeyPOTBQRXOIPFZGL-UHFFFAOYSA-N
XLogP4.89
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

bis[(1E)-cycloundecen-1-yl]diazene
CID 140979313
N-(cyclohexen-1-yl)cyclohexanimine
CID 14791647
1,4-diisothiocyanatocyclohexene
CID 123366778
1-(cyclodecen-1-yl)cyclodecene
CID 54296371
(1E)-1-[(1E)-cyclopentadecen-1-yl]cyclopentadecene
CID 139760940
1-(cyclopenten-1-yl)cyclooctene
CID 91463872
1-[2-[4-(cyclohexen-1-yl)phenyl]ethynyl]-4-isothiocyanato-2-methylbenzene
CID 170060159
(1E)-1-iodocyclononene
CID 169083106
(1Z)-cyclododecen-1-ol
CID 69035385
cyclohexadecen-1-amine
CID 175415425
1-iodocyclodecene
CID 72665352
cyclodecen-1-yl-[(1E)-cyclodecen-1-yl]phosphane
CID 173167887

Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanatocyclododecene?
The IUPAC name of 1-isothiocyanatocyclododecene (CID 71412443) is 1-isothiocyanatocyclododecene.
What is the SMILES notation for 1-isothiocyanatocyclododecene?
The canonical SMILES for 1-isothiocyanatocyclododecene is S=C=NC1=CCCCCCCCCCC1.
What is the InChIKey of 1-isothiocyanatocyclododecene?
The InChIKey is POTBQRXOIPFZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c15-12-14-13-10-8-6-4-2-1-3-5-7-9-11-13/h10H,1-9,11H2.
What are the key properties of 1-isothiocyanatocyclododecene?
1-isothiocyanatocyclododecene has a molecular weight of 223.38 g/mol, XLogP of 4.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanatocyclododecene is sourced from PubChem (CID 71412443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).