N-(4-isothiocyanatocyclohexyl)-2-methylpropane-1-sulfonamide

C11H20N2O2S2 — CID 122479893

IUPACN-(4-isothiocyanatocyclohexyl)-2-methylpropane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)NC1CCC(N=C=S)CC1
InChIInChI=1S/C11H20N2O2S2/c1-9(2)7-17(14,15)13-11-5-3-10(4-6-11)12-8-16/h9-11,13H,3-7H2,1-2H3
InChIKeyDVJSGTKSDBGUFY-UHFFFAOYSA-N
MW276.43 g/mol
LogP1.98
Rot. Bonds5

About N-(4-isothiocyanatocyclohexyl)-2-methylpropane-1-sulfonamide

N-(4-isothiocyanatocyclohexyl)-2-methylpropane-1-sulfonamide (PubChem CID 122479893) has the molecular formula C11H20N2O2S2 and a molecular weight of 276.43 g/mol. Its IUPAC name is N-(4-isothiocyanatocyclohexyl)-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-(4-isothiocyanatocyclohexyl)-2-methylpropane-1-sulfonamide
PubChem CID122479893
Molecular FormulaC11H20N2O2S2
Molecular Weight276.43 g/mol
Exact Mass276.10
IUPAC NameN-(4-isothiocyanatocyclohexyl)-2-methylpropane-1-sulfonamide
SMILESCC(C)CS(=O)(=O)NC1CCC(N=C=S)CC1
InChIInChI=1S/C11H20N2O2S2/c1-9(2)7-17(14,15)13-11-5-3-10(4-6-11)12-8-16/h9-11,13H,3-7H2,1-2H3
InChIKeyDVJSGTKSDBGUFY-UHFFFAOYSA-N
XLogP1.98
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 51.98
H-Bond Donors ≤ 51
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

N-[4-(isothiocyanatomethyl)cyclohexyl]propane-2-sulfonamide
CID 87722849
cis-(1R,3S)-3-(2-methylpropylsulfonylamino)cyclopentane-1-carboxylic acid
CID 106321503
(4-isothiocyanatocyclohexyl)carbamic acid
CID 122480054
methyl 3-(2-methylpropylsulfonylamino)pyrrolidine-1-carboxylate
CID 91643444
methyl (3S)-3-(2-methylpropylsulfonylamino)pyrrolidine-1-carboxylate
CID 99811858
3-chloro-N-(4-hydroxycyclohexyl)-2-methylpropane-1-sulfonamide
CID 79586087
N-(4-hydroxycyclohexyl)-3-methylbutane-1-sulfonamide
CID 63856243
2-(2-methylpropylsulfonylamino)spiro[3.5]nonane-7-carboxylic acid
CID 167851638
N-(4-aminocyclohexyl)-2-ethylbutane-1-sulfonamide;hydrochloride
CID 119970647
3-chloro-2-methyl-N-(1-methylsulfonylpiperidin-4-yl)propane-1-sulfonamide
CID 79586175
cis-(1R,3S)-1-isothiocyanato-3-methylsulfonylcyclohexane
CID 87482692
N-cyclopropylhexane-1-sulfonamide
CID 67119181

Frequently Asked Questions

What is the IUPAC name of N-(4-isothiocyanatocyclohexyl)-2-methylpropane-1-sulfonamide?
The IUPAC name of N-(4-isothiocyanatocyclohexyl)-2-methylpropane-1-sulfonamide (CID 122479893) is N-(4-isothiocyanatocyclohexyl)-2-methylpropane-1-sulfonamide.
What is the SMILES notation for N-(4-isothiocyanatocyclohexyl)-2-methylpropane-1-sulfonamide?
The canonical SMILES for N-(4-isothiocyanatocyclohexyl)-2-methylpropane-1-sulfonamide is CC(C)CS(=O)(=O)NC1CCC(N=C=S)CC1.
What is the InChIKey of N-(4-isothiocyanatocyclohexyl)-2-methylpropane-1-sulfonamide?
The InChIKey is DVJSGTKSDBGUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S2/c1-9(2)7-17(14,15)13-11-5-3-10(4-6-11)12-8-16/h9-11,13H,3-7H2,1-2H3.
What are the key properties of N-(4-isothiocyanatocyclohexyl)-2-methylpropane-1-sulfonamide?
N-(4-isothiocyanatocyclohexyl)-2-methylpropane-1-sulfonamide has a molecular weight of 276.43 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-isothiocyanatocyclohexyl)-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 122479893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).