1-isothiocyanato-4-[3-(4-pentylcyclohexyl)propoxy]benzene

C21H31NOS — CID 19739070

IUPAC1-isothiocyanato-4-[3-(4-pentylcyclohexyl)propoxy]benzene
SMILESCCCCCC1CCC(CCCOc2ccc(N=C=S)cc2)CC1
InChIInChI=1S/C21H31NOS/c1-2-3-4-6-18-8-10-19(11-9-18)7-5-16-23-21-14-12-20(13-15-21)22-17-24/h12-15,18-19H,2-11,16H2,1H3
InChIKeyHAYASRROYKMHQD-UHFFFAOYSA-N
MW345.55 g/mol
LogP6.97
Rot. Bonds10

About 1-isothiocyanato-4-[3-(4-pentylcyclohexyl)propoxy]benzene

1-isothiocyanato-4-[3-(4-pentylcyclohexyl)propoxy]benzene (PubChem CID 19739070) has the molecular formula C21H31NOS and a molecular weight of 345.55 g/mol. Its IUPAC name is 1-isothiocyanato-4-[3-(4-pentylcyclohexyl)propoxy]benzene.

Molecular Properties

Compound Name1-isothiocyanato-4-[3-(4-pentylcyclohexyl)propoxy]benzene
PubChem CID19739070
Molecular FormulaC21H31NOS
Molecular Weight345.55 g/mol
Exact Mass345.21
IUPAC Name1-isothiocyanato-4-[3-(4-pentylcyclohexyl)propoxy]benzene
SMILESCCCCCC1CCC(CCCOc2ccc(N=C=S)cc2)CC1
InChIInChI=1S/C21H31NOS/c1-2-3-4-6-18-8-10-19(11-9-18)7-5-16-23-21-14-12-20(13-15-21)22-17-24/h12-15,18-19H,2-11,16H2,1H3
InChIKeyHAYASRROYKMHQD-UHFFFAOYSA-N
XLogP6.97
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.55
LogP ≤ 56.97
H-Bond Donors ≤ 50
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
1-butoxy-4-isothiocyanatobenzene
CID 3496013
1-octoxy-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 54461890
1-isothiocyanato-4-(4-nonylcyclohexyl)benzene
CID 86119952
1-[4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexyl]-4-isothiocyanatobenzene
CID 22157310
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837
1-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene
CID 19739002
1-ethyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739084
(4-isothiocyanatophenyl) 4-[2-(4-dodecylcyclohexyl)ethyl]cyclohexane-1-carboxylate
CID 54399509
1-[4-[4-(4-heptylcyclohexyl)cyclohexyl]cyclohexyl]-4-isothiocyanatobenzene
CID 22157227
1-isothiocyanato-4-[1-(4-pentylcyclohexyl)ethyl]benzene
CID 88597674
1-(4-dodecylcyclohexyl)-4-(4-isothiocyanatophenyl)benzene
CID 22157189

Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-4-[3-(4-pentylcyclohexyl)propoxy]benzene?
The IUPAC name of 1-isothiocyanato-4-[3-(4-pentylcyclohexyl)propoxy]benzene (CID 19739070) is 1-isothiocyanato-4-[3-(4-pentylcyclohexyl)propoxy]benzene.
What is the SMILES notation for 1-isothiocyanato-4-[3-(4-pentylcyclohexyl)propoxy]benzene?
The canonical SMILES for 1-isothiocyanato-4-[3-(4-pentylcyclohexyl)propoxy]benzene is CCCCCC1CCC(CCCOc2ccc(N=C=S)cc2)CC1.
What is the InChIKey of 1-isothiocyanato-4-[3-(4-pentylcyclohexyl)propoxy]benzene?
The InChIKey is HAYASRROYKMHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NOS/c1-2-3-4-6-18-8-10-19(11-9-18)7-5-16-23-21-14-12-20(13-15-21)22-17-24/h12-15,18-19H,2-11,16H2,1H3.
What are the key properties of 1-isothiocyanato-4-[3-(4-pentylcyclohexyl)propoxy]benzene?
1-isothiocyanato-4-[3-(4-pentylcyclohexyl)propoxy]benzene has a molecular weight of 345.55 g/mol, XLogP of 6.97, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-4-[3-(4-pentylcyclohexyl)propoxy]benzene is sourced from PubChem (CID 19739070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).