1-ethyl-2-[1-(isothiocyanatomethyl)cyclohexyl]benzene

C16H21NS — CID 23348524

IUPAC1-ethyl-2-[1-(isothiocyanatomethyl)cyclohexyl]benzene
SMILESCCc1ccccc1C1(CN=C=S)CCCCC1
InChIInChI=1S/C16H21NS/c1-2-14-8-4-5-9-15(14)16(12-17-13-18)10-6-3-7-11-16/h4-5,8-9H,2-3,6-7,10-12H2,1H3
InChIKeySIUVPUSASUXXQC-UHFFFAOYSA-N
MW259.42 g/mol
LogP4.55
Rot. Bonds4

About 1-ethyl-2-[1-(isothiocyanatomethyl)cyclohexyl]benzene

1-ethyl-2-[1-(isothiocyanatomethyl)cyclohexyl]benzene (PubChem CID 23348524) has the molecular formula C16H21NS and a molecular weight of 259.42 g/mol. Its IUPAC name is 1-ethyl-2-[1-(isothiocyanatomethyl)cyclohexyl]benzene.

Molecular Properties

Compound Name1-ethyl-2-[1-(isothiocyanatomethyl)cyclohexyl]benzene
PubChem CID23348524
Molecular FormulaC16H21NS
Molecular Weight259.42 g/mol
Exact Mass259.14
IUPAC Name1-ethyl-2-[1-(isothiocyanatomethyl)cyclohexyl]benzene
SMILESCCc1ccccc1C1(CN=C=S)CCCCC1
InChIInChI=1S/C16H21NS/c1-2-14-8-4-5-9-15(14)16(12-17-13-18)10-6-3-7-11-16/h4-5,8-9H,2-3,6-7,10-12H2,1H3
InChIKeySIUVPUSASUXXQC-UHFFFAOYSA-N
XLogP4.55
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 54.55
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 1-ethyl-2-[1-(isothiocyanatomethyl)cyclohexyl]benzene?
The IUPAC name of 1-ethyl-2-[1-(isothiocyanatomethyl)cyclohexyl]benzene (CID 23348524) is 1-ethyl-2-[1-(isothiocyanatomethyl)cyclohexyl]benzene.
What is the SMILES notation for 1-ethyl-2-[1-(isothiocyanatomethyl)cyclohexyl]benzene?
The canonical SMILES for 1-ethyl-2-[1-(isothiocyanatomethyl)cyclohexyl]benzene is CCc1ccccc1C1(CN=C=S)CCCCC1.
What is the InChIKey of 1-ethyl-2-[1-(isothiocyanatomethyl)cyclohexyl]benzene?
The InChIKey is SIUVPUSASUXXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NS/c1-2-14-8-4-5-9-15(14)16(12-17-13-18)10-6-3-7-11-16/h4-5,8-9H,2-3,6-7,10-12H2,1H3.
What are the key properties of 1-ethyl-2-[1-(isothiocyanatomethyl)cyclohexyl]benzene?
1-ethyl-2-[1-(isothiocyanatomethyl)cyclohexyl]benzene has a molecular weight of 259.42 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[1-(isothiocyanatomethyl)cyclohexyl]benzene is sourced from PubChem (CID 23348524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).