(4-isothiocyanatophenyl) nonanoate

C16H21NO2S — CID 175120906

IUPAC(4-isothiocyanatophenyl) nonanoate
SMILESCCCCCCCCC(=O)Oc1ccc(N=C=S)cc1
InChIInChI=1S/C16H21NO2S/c1-2-3-4-5-6-7-8-16(18)19-15-11-9-14(10-12-15)17-13-20/h9-12H,2-8H2,1H3
InChIKeyZWJRSWFLSSECAU-UHFFFAOYSA-N
MW291.42 g/mol
LogP5.08
Rot. Bonds9

About (4-isothiocyanatophenyl) nonanoate

(4-isothiocyanatophenyl) nonanoate (PubChem CID 175120906) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is (4-isothiocyanatophenyl) nonanoate.

Molecular Properties

Compound Name(4-isothiocyanatophenyl) nonanoate
PubChem CID175120906
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name(4-isothiocyanatophenyl) nonanoate
SMILESCCCCCCCCC(=O)Oc1ccc(N=C=S)cc1
InChIInChI=1S/C16H21NO2S/c1-2-3-4-5-6-7-8-16(18)19-15-11-9-14(10-12-15)17-13-20/h9-12H,2-8H2,1H3
InChIKeyZWJRSWFLSSECAU-UHFFFAOYSA-N
XLogP5.08
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.42
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
(4-hydroxysulfanyloxyphenyl) nonanoate
CID 166654387
bis[4-[(4-decoxyphenyl)diazenyl]phenyl] tridecanedioate
CID 132525733
[4-[(4-ethoxyphenyl)diazenyl]phenyl] nonanoate
CID 71364904
[4-[(4-ethoxyphenyl)diazenyl]phenyl] tetradecanoate
CID 71414309
[4-[(4-acetylphenyl)diazenyl]phenyl] octanoate
CID 71374793
(4-aminophenyl) hexadecanoate
CID 12781238
phenyl tridecanoate
CID 54389784
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl dopentacontanoate
CID 139682818

Frequently Asked Questions

What is the IUPAC name of (4-isothiocyanatophenyl) nonanoate?
The IUPAC name of (4-isothiocyanatophenyl) nonanoate (CID 175120906) is (4-isothiocyanatophenyl) nonanoate.
What is the SMILES notation for (4-isothiocyanatophenyl) nonanoate?
The canonical SMILES for (4-isothiocyanatophenyl) nonanoate is CCCCCCCCC(=O)Oc1ccc(N=C=S)cc1.
What is the InChIKey of (4-isothiocyanatophenyl) nonanoate?
The InChIKey is ZWJRSWFLSSECAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-2-3-4-5-6-7-8-16(18)19-15-11-9-14(10-12-15)17-13-20/h9-12H,2-8H2,1H3.
What are the key properties of (4-isothiocyanatophenyl) nonanoate?
(4-isothiocyanatophenyl) nonanoate has a molecular weight of 291.42 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-isothiocyanatophenyl) nonanoate is sourced from PubChem (CID 175120906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).