5-hexyl-5-isothiocyanato-2-phenylcyclohexa-1,3-diene

C19H23NS — CID 175066063

IUPAC5-hexyl-5-isothiocyanato-2-phenylcyclohexa-1,3-diene
SMILESCCCCCCC1(N=C=S)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C19H23NS/c1-2-3-4-8-13-19(20-16-21)14-11-18(12-15-19)17-9-6-5-7-10-17/h5-7,9-12,14H,2-4,8,13,15H2,1H3
InChIKeyZUKBWOKBMRLWDL-UHFFFAOYSA-N
MW297.47 g/mol
LogP5.84
Rot. Bonds7

About 5-hexyl-5-isothiocyanato-2-phenylcyclohexa-1,3-diene

5-hexyl-5-isothiocyanato-2-phenylcyclohexa-1,3-diene (PubChem CID 175066063) has the molecular formula C19H23NS and a molecular weight of 297.47 g/mol. Its IUPAC name is 5-hexyl-5-isothiocyanato-2-phenylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-hexyl-5-isothiocyanato-2-phenylcyclohexa-1,3-diene
PubChem CID175066063
Molecular FormulaC19H23NS
Molecular Weight297.47 g/mol
Exact Mass297.16
IUPAC Name5-hexyl-5-isothiocyanato-2-phenylcyclohexa-1,3-diene
SMILESCCCCCCC1(N=C=S)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C19H23NS/c1-2-3-4-8-13-19(20-16-21)14-11-18(12-15-19)17-9-6-5-7-10-17/h5-7,9-12,14H,2-4,8,13,15H2,1H3
InChIKeyZUKBWOKBMRLWDL-UHFFFAOYSA-N
XLogP5.84
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.47
LogP ≤ 55.84
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

(5S)-5-bromo-5-heptyl-2-phenylcyclohexa-1,3-diene
CID 124637051
5-bromo-5-butyl-2-phenylcyclohexa-1,3-diene
CID 169095921
5-(3,3-difluoroprop-2-enyl)-5-nonyl-2-phenylcyclohexa-1,3-diene
CID 70397962
5-bromo-5-hexoxy-2-phenylcyclohexa-1,3-diene
CID 174534699
1-hexoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile
CID 175508488
1-heptoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile;1-octoxy-4-(4-phenylphenyl)cyclohexa-2,4-diene-1-carbonitrile
CID 175573145
1-(1-butyl-4-phenylcyclohexa-2,4-dien-1-yl)ethanone
CID 174554144
1-hexyl-4-(1-nonoxy-4-phenylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carbonitrile
CID 70427820
3-[1-(5-heptyl-2-pyridinyl)-4-phenylcyclohexa-2,4-dien-1-yl]propanoic acid
CID 70192845
(1-pentoxy-4-phenylcyclohexa-2,4-dien-1-yl)boronic acid
CID 174951146
1-butyl-4-[(1R)-1-octoxy-4-phenylcyclohexa-2,4-dien-1-yl]cyclohexane-1-carbonitrile
CID 70433032
[1-(hydroxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]methanol
CID 68743501

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-5-isothiocyanato-2-phenylcyclohexa-1,3-diene?
The IUPAC name of 5-hexyl-5-isothiocyanato-2-phenylcyclohexa-1,3-diene (CID 175066063) is 5-hexyl-5-isothiocyanato-2-phenylcyclohexa-1,3-diene.
What is the SMILES notation for 5-hexyl-5-isothiocyanato-2-phenylcyclohexa-1,3-diene?
The canonical SMILES for 5-hexyl-5-isothiocyanato-2-phenylcyclohexa-1,3-diene is CCCCCCC1(N=C=S)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 5-hexyl-5-isothiocyanato-2-phenylcyclohexa-1,3-diene?
The InChIKey is ZUKBWOKBMRLWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NS/c1-2-3-4-8-13-19(20-16-21)14-11-18(12-15-19)17-9-6-5-7-10-17/h5-7,9-12,14H,2-4,8,13,15H2,1H3.
What are the key properties of 5-hexyl-5-isothiocyanato-2-phenylcyclohexa-1,3-diene?
5-hexyl-5-isothiocyanato-2-phenylcyclohexa-1,3-diene has a molecular weight of 297.47 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-5-isothiocyanato-2-phenylcyclohexa-1,3-diene is sourced from PubChem (CID 175066063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).