1-isothiocyanatoundecylbenzene

C18H27NS — CID 118524912

IUPAC1-isothiocyanatoundecylbenzene
SMILESCCCCCCCCCCC(N=C=S)c1ccccc1
InChIInChI=1S/C18H27NS/c1-2-3-4-5-6-7-8-12-15-18(19-16-20)17-13-10-9-11-14-17/h9-11,13-14,18H,2-8,12,15H2,1H3
InChIKeyXHRWYXAEKCKQST-UHFFFAOYSA-N
MW289.49 g/mol
LogP6.36
Rot. Bonds11

About 1-isothiocyanatoundecylbenzene

1-isothiocyanatoundecylbenzene (PubChem CID 118524912) has the molecular formula C18H27NS and a molecular weight of 289.49 g/mol. Its IUPAC name is 1-isothiocyanatoundecylbenzene.

Molecular Properties

Compound Name1-isothiocyanatoundecylbenzene
PubChem CID118524912
Molecular FormulaC18H27NS
Molecular Weight289.49 g/mol
Exact Mass289.19
IUPAC Name1-isothiocyanatoundecylbenzene
SMILESCCCCCCCCCCC(N=C=S)c1ccccc1
InChIInChI=1S/C18H27NS/c1-2-3-4-5-6-7-8-12-15-18(19-16-20)17-13-10-9-11-14-17/h9-11,13-14,18H,2-8,12,15H2,1H3
InChIKeyXHRWYXAEKCKQST-UHFFFAOYSA-N
XLogP6.36
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.49
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

icosan-10-ylbenzene
CID 54351357
hentriacontan-13-ylbenzene
CID 91306613
(1R)-1-phenyloctan-1-ol
CID 12794259
1-(1-phenyloctadecoxy)octadecylbenzene
CID 175415236
1-phenyldecan-1-amine
CID 43175860
1-phenylheptylphosphane
CID 174874892
2-phenylnonanethial
CID 141351724
2-phenyldecanethial
CID 141351719
1-phenylheptadecan-1-amine;hydrobromide
CID 20538047
octan-3-ylbenzene
CID 519547
chloromethane;1-phenyltridecan-1-amine
CID 175245788
1-ethoxydecylbenzene
CID 71423896

Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanatoundecylbenzene?
The IUPAC name of 1-isothiocyanatoundecylbenzene (CID 118524912) is 1-isothiocyanatoundecylbenzene.
What is the SMILES notation for 1-isothiocyanatoundecylbenzene?
The canonical SMILES for 1-isothiocyanatoundecylbenzene is CCCCCCCCCCC(N=C=S)c1ccccc1.
What is the InChIKey of 1-isothiocyanatoundecylbenzene?
The InChIKey is XHRWYXAEKCKQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NS/c1-2-3-4-5-6-7-8-12-15-18(19-16-20)17-13-10-9-11-14-17/h9-11,13-14,18H,2-8,12,15H2,1H3.
What are the key properties of 1-isothiocyanatoundecylbenzene?
1-isothiocyanatoundecylbenzene has a molecular weight of 289.49 g/mol, XLogP of 6.36, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanatoundecylbenzene is sourced from PubChem (CID 118524912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).