(4-isothiocyanatocyclohexyl) acetate

C9H13NO2S — CID 10631845

IUPAC(4-isothiocyanatocyclohexyl) acetate
SMILESCC(=O)OC1CCC(N=C=S)CC1
InChIInChI=1S/C9H13NO2S/c1-7(11)12-9-4-2-8(3-5-9)10-6-13/h8-9H,2-5H2,1H3
InChIKeyGSPHHJSZQKLNMU-UHFFFAOYSA-N
MW199.27 g/mol
LogP1.96
Rot. Bonds2

About (4-isothiocyanatocyclohexyl) acetate

(4-isothiocyanatocyclohexyl) acetate (PubChem CID 10631845) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is (4-isothiocyanatocyclohexyl) acetate.

Molecular Properties

Compound Name(4-isothiocyanatocyclohexyl) acetate
PubChem CID10631845
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Name(4-isothiocyanatocyclohexyl) acetate
SMILESCC(=O)OC1CCC(N=C=S)CC1
InChIInChI=1S/C9H13NO2S/c1-7(11)12-9-4-2-8(3-5-9)10-6-13/h8-9H,2-5H2,1H3
InChIKeyGSPHHJSZQKLNMU-UHFFFAOYSA-N
XLogP1.96
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(6-acetyloxycyclodecyl) acetate
CID 539578
cycloheptadecyl acetate
CID 57215828
azane;cyclohexyl acetate
CID 174554221
cyclohexyl acetate;dihydrochloride
CID 140971070
(4-isothiocyanatocyclohexyl)carbamic acid
CID 122480054
lithium;carbanide;cyclohexyl acetate
CID 158677387
(4-acetamidocyclohexyl) acetate
CID 15442390
(4-carbonochloridoyloxycyclohexyl) acetate;(4-hydroxycyclohexyl) acetate
CID 161130636
4-(4-acetyloxycyclohexyl)oxycarbonylcyclohexane-1-carboperoxoic acid
CID 146645408
ethane;piperidin-4-yl acetate
CID 144574283
[(2S,3S,4R,5S)-2-isothiocyanato-4,5-dimethyloxan-3-yl] acetate
CID 157108957
[4-(diethylamino)cyclohexyl] acetate
CID 174440980

Frequently Asked Questions

What is the IUPAC name of (4-isothiocyanatocyclohexyl) acetate?
The IUPAC name of (4-isothiocyanatocyclohexyl) acetate (CID 10631845) is (4-isothiocyanatocyclohexyl) acetate.
What is the SMILES notation for (4-isothiocyanatocyclohexyl) acetate?
The canonical SMILES for (4-isothiocyanatocyclohexyl) acetate is CC(=O)OC1CCC(N=C=S)CC1.
What is the InChIKey of (4-isothiocyanatocyclohexyl) acetate?
The InChIKey is GSPHHJSZQKLNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-7(11)12-9-4-2-8(3-5-9)10-6-13/h8-9H,2-5H2,1H3.
What are the key properties of (4-isothiocyanatocyclohexyl) acetate?
(4-isothiocyanatocyclohexyl) acetate has a molecular weight of 199.27 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-isothiocyanatocyclohexyl) acetate is sourced from PubChem (CID 10631845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).