(NE,R)-N-(4-chlorobutylidene)-2-methylpropane-2-sulfinamide

C8H16ClNOS — CID 57333504

IUPAC(NE,R)-N-(4-chlorobutylidene)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C/CCCCl
InChIInChI=1S/C8H16ClNOS/c1-8(2,3)12(11)10-7-5-4-6-9/h7H,4-6H2,1-3H3/b10-7+/t12-/m1/s1
InChIKeyPLAQYIKYFXDAQI-OFFHKIPUSA-N
MW209.74 g/mol
LogP2.54
Rot. Bonds4

About (NE,R)-N-(4-chlorobutylidene)-2-methylpropane-2-sulfinamide

(NE,R)-N-(4-chlorobutylidene)-2-methylpropane-2-sulfinamide (PubChem CID 57333504) has the molecular formula C8H16ClNOS and a molecular weight of 209.74 g/mol. Its IUPAC name is (NE,R)-N-(4-chlorobutylidene)-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-N-(4-chlorobutylidene)-2-methylpropane-2-sulfinamide
PubChem CID57333504
Molecular FormulaC8H16ClNOS
Molecular Weight209.74 g/mol
Exact Mass209.06
IUPAC Name(NE,R)-N-(4-chlorobutylidene)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)/N=C/CCCCl
InChIInChI=1S/C8H16ClNOS/c1-8(2,3)12(11)10-7-5-4-6-9/h7H,4-6H2,1-3H3/b10-7+/t12-/m1/s1
InChIKeyPLAQYIKYFXDAQI-OFFHKIPUSA-N
XLogP2.54
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.74
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(S)-N-(6-chlorohexylidene)-2-methylpropane-2-sulfinamide
CID 124645955
(NE,S)-2-methyl-N-nonylidenepropane-2-sulfinamide
CID 11265085
(NE,S)-N-decylidene-2-methylpropane-2-sulfinamide
CID 57331784
6-tert-butylsulfinyliminohexanoic acid
CID 141328773
(NZ,R)-2-methyl-N-propylidenepropane-2-sulfinamide
CID 129286833
(NE,S)-2-methyl-N-propylidenepropane-2-sulfinamide
CID 135084343
(NE,R)-N-(2-fluoroethylidene)-2-methylpropane-2-sulfinamide
CID 50939528
(NE,R)-2-methyl-N-[6-(4-methylphenyl)-6-oxohexylidene]propane-2-sulfinamide
CID 135072030
(NE)-2-methyl-N-(6-oxo-6-phenylhexylidene)propane-2-sulfinamide
CID 177384811
N-[6-(2-ethyl-1,3-dioxolan-2-yl)hexylidene]-2-methylpropane-2-sulfinamide
CID 67268344
(NE,R)-N-[6-(4-bromophenyl)-6-oxohexylidene]-2-methylpropane-2-sulfinamide
CID 135072596
(NE,R)-N-[3-(1,3-dioxan-2-yl)propylidene]-2-methylpropane-2-sulfinamide
CID 121006550

Frequently Asked Questions

What is the IUPAC name of (NE,R)-N-(4-chlorobutylidene)-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,R)-N-(4-chlorobutylidene)-2-methylpropane-2-sulfinamide (CID 57333504) is (NE,R)-N-(4-chlorobutylidene)-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,R)-N-(4-chlorobutylidene)-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,R)-N-(4-chlorobutylidene)-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)/N=C/CCCCl.
What is the InChIKey of (NE,R)-N-(4-chlorobutylidene)-2-methylpropane-2-sulfinamide?
The InChIKey is PLAQYIKYFXDAQI-OFFHKIPUSA-N. The full InChI is InChI=1S/C8H16ClNOS/c1-8(2,3)12(11)10-7-5-4-6-9/h7H,4-6H2,1-3H3/b10-7+/t12-/m1/s1.
What are the key properties of (NE,R)-N-(4-chlorobutylidene)-2-methylpropane-2-sulfinamide?
(NE,R)-N-(4-chlorobutylidene)-2-methylpropane-2-sulfinamide has a molecular weight of 209.74 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-N-(4-chlorobutylidene)-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 57333504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).