2-ethyl-5-isothiocyanato-5-(4-propylcyclohexyl)cyclohexa-1,3-diene

C18H27NS — CID 154488987

IUPAC2-ethyl-5-isothiocyanato-5-(4-propylcyclohexyl)cyclohexa-1,3-diene
SMILESCCCC1CCC(C2(N=C=S)C=CC(CC)=CC2)CC1
InChIInChI=1S/C18H27NS/c1-3-5-16-6-8-17(9-7-16)18(19-14-20)12-10-15(4-2)11-13-18/h10-12,16-17H,3-9,13H2,1-2H3
InChIKeyBPQQQRUQYCMIKQ-UHFFFAOYSA-N
MW289.49 g/mol
LogP5.73
Rot. Bonds5

About 2-ethyl-5-isothiocyanato-5-(4-propylcyclohexyl)cyclohexa-1,3-diene

2-ethyl-5-isothiocyanato-5-(4-propylcyclohexyl)cyclohexa-1,3-diene (PubChem CID 154488987) has the molecular formula C18H27NS and a molecular weight of 289.49 g/mol. Its IUPAC name is 2-ethyl-5-isothiocyanato-5-(4-propylcyclohexyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-ethyl-5-isothiocyanato-5-(4-propylcyclohexyl)cyclohexa-1,3-diene
PubChem CID154488987
Molecular FormulaC18H27NS
Molecular Weight289.49 g/mol
Exact Mass289.19
IUPAC Name2-ethyl-5-isothiocyanato-5-(4-propylcyclohexyl)cyclohexa-1,3-diene
SMILESCCCC1CCC(C2(N=C=S)C=CC(CC)=CC2)CC1
InChIInChI=1S/C18H27NS/c1-3-5-16-6-8-17(9-7-16)18(19-14-20)12-10-15(4-2)11-13-18/h10-12,16-17H,3-9,13H2,1-2H3
InChIKeyBPQQQRUQYCMIKQ-UHFFFAOYSA-N
XLogP5.73
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.49
LogP ≤ 55.73
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'}

Analyze 2-ethyl-5-isothiocyanato-5-(4-propylcyclohexyl)cyclohexa-1,3-diene with MolForge

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Launch Full Analysis

Related Compounds

11-Isothiocyano-7bH-eudesm-5-ene [C16H25NS]
CID 9992945
axinythiocyanate A
CID 44588454
Theonellin isothiocyanate
CID 13579867
(4R)-4-[(2S)-2-isothiocyanato-6-methylhept-5-en-2-yl]-1-methylcyclohexene
CID 23425791
(3S,4aR,5S,8aR)-3-isothiocyanato-3,8-dimethyl-5-propan-2-yl-2,4,4a,5,6,8a-hexahydro-1H-naphthalene
CID 23426876
(8S,8aR)-8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-2,6,7,8a-tetrahydro-1H-naphthalene
CID 44567039
(1R,4R,4aR,6S)-6-isothiocyanato-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,7-hexahydro-1H-naphthalene
CID 11010821
1-isothiocyanato [C16H25NS]
CID 21573669
(1R,4S,4aS,8aR)-4-isothiocyanato-4-methyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
CID 44584208
1-Isothiocyanato-1-methyl-4-(6-methylhepta-2,4-dien-2-yl)cyclohexane
CID 73184989
(1S,4aS,5S,7S)-7-(2-isothiocyanatopropan-2-yl)-1,5-dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
CID 162873992
(1R,4R,4aS,6S)-6-isothiocyanato-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,7-hexahydro-1H-naphthalene
CID 163090601

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-isothiocyanato-5-(4-propylcyclohexyl)cyclohexa-1,3-diene?
The IUPAC name of 2-ethyl-5-isothiocyanato-5-(4-propylcyclohexyl)cyclohexa-1,3-diene (CID 154488987) is 2-ethyl-5-isothiocyanato-5-(4-propylcyclohexyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-ethyl-5-isothiocyanato-5-(4-propylcyclohexyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-ethyl-5-isothiocyanato-5-(4-propylcyclohexyl)cyclohexa-1,3-diene is CCCC1CCC(C2(N=C=S)C=CC(CC)=CC2)CC1.
What is the InChIKey of 2-ethyl-5-isothiocyanato-5-(4-propylcyclohexyl)cyclohexa-1,3-diene?
The InChIKey is BPQQQRUQYCMIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NS/c1-3-5-16-6-8-17(9-7-16)18(19-14-20)12-10-15(4-2)11-13-18/h10-12,16-17H,3-9,13H2,1-2H3.
What are the key properties of 2-ethyl-5-isothiocyanato-5-(4-propylcyclohexyl)cyclohexa-1,3-diene?
2-ethyl-5-isothiocyanato-5-(4-propylcyclohexyl)cyclohexa-1,3-diene has a molecular weight of 289.49 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-isothiocyanato-5-(4-propylcyclohexyl)cyclohexa-1,3-diene is sourced from PubChem (CID 154488987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).