5-cyclohexyl-1,3-diethyl-2-isothiocyanatocyclohexane

C17H29NS — CID 88803203

IUPAC5-cyclohexyl-1,3-diethyl-2-isothiocyanatocyclohexane
SMILESCCC1CC(C2CCCCC2)CC(CC)C1N=C=S
InChIInChI=1S/C17H29NS/c1-3-13-10-16(15-8-6-5-7-9-15)11-14(4-2)17(13)18-12-19/h13-17H,3-11H2,1-2H3
InChIKeyYYKXQRGBGMXATO-UHFFFAOYSA-N
MW279.49 g/mol
LogP5.50
Rot. Bonds4

About 5-cyclohexyl-1,3-diethyl-2-isothiocyanatocyclohexane

5-cyclohexyl-1,3-diethyl-2-isothiocyanatocyclohexane (PubChem CID 88803203) has the molecular formula C17H29NS and a molecular weight of 279.49 g/mol. Its IUPAC name is 5-cyclohexyl-1,3-diethyl-2-isothiocyanatocyclohexane.

Molecular Properties

Compound Name5-cyclohexyl-1,3-diethyl-2-isothiocyanatocyclohexane
PubChem CID88803203
Molecular FormulaC17H29NS
Molecular Weight279.49 g/mol
Exact Mass279.20
IUPAC Name5-cyclohexyl-1,3-diethyl-2-isothiocyanatocyclohexane
SMILESCCC1CC(C2CCCCC2)CC(CC)C1N=C=S
InChIInChI=1S/C17H29NS/c1-3-13-10-16(15-8-6-5-7-9-15)11-14(4-2)17(13)18-12-19/h13-17H,3-11H2,1-2H3
InChIKeyYYKXQRGBGMXATO-UHFFFAOYSA-N
XLogP5.50
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.49
LogP ≤ 55.50
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-1,3-diethyl-2-isothiocyanatocyclohexane?
The IUPAC name of 5-cyclohexyl-1,3-diethyl-2-isothiocyanatocyclohexane (CID 88803203) is 5-cyclohexyl-1,3-diethyl-2-isothiocyanatocyclohexane.
What is the SMILES notation for 5-cyclohexyl-1,3-diethyl-2-isothiocyanatocyclohexane?
The canonical SMILES for 5-cyclohexyl-1,3-diethyl-2-isothiocyanatocyclohexane is CCC1CC(C2CCCCC2)CC(CC)C1N=C=S.
What is the InChIKey of 5-cyclohexyl-1,3-diethyl-2-isothiocyanatocyclohexane?
The InChIKey is YYKXQRGBGMXATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NS/c1-3-13-10-16(15-8-6-5-7-9-15)11-14(4-2)17(13)18-12-19/h13-17H,3-11H2,1-2H3.
What are the key properties of 5-cyclohexyl-1,3-diethyl-2-isothiocyanatocyclohexane?
5-cyclohexyl-1,3-diethyl-2-isothiocyanatocyclohexane has a molecular weight of 279.49 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-1,3-diethyl-2-isothiocyanatocyclohexane is sourced from PubChem (CID 88803203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).