(NE,S)-N-(4-chloro-1-thiophen-2-ylbutylidene)-2-methylpropane-2-sulfinamide

C12H18ClNOS2 — CID 46188501

IUPAC(NE,S)-N-(4-chloro-1-thiophen-2-ylbutylidene)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)/N=C(\CCCCl)c1cccs1
InChIInChI=1S/C12H18ClNOS2/c1-12(2,3)17(15)14-10(6-4-8-13)11-7-5-9-16-11/h5,7,9H,4,6,8H2,1-3H3/b14-10+/t17-/m0/s1
InChIKeyRSVRRIXJNOCZIH-SHRNQRGKSA-N
MW291.87 g/mol
LogP4.02
Rot. Bonds5

About (NE,S)-N-(4-chloro-1-thiophen-2-ylbutylidene)-2-methylpropane-2-sulfinamide

(NE,S)-N-(4-chloro-1-thiophen-2-ylbutylidene)-2-methylpropane-2-sulfinamide (PubChem CID 46188501) has the molecular formula C12H18ClNOS2 and a molecular weight of 291.87 g/mol. Its IUPAC name is (NE,S)-N-(4-chloro-1-thiophen-2-ylbutylidene)-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,S)-N-(4-chloro-1-thiophen-2-ylbutylidene)-2-methylpropane-2-sulfinamide
PubChem CID46188501
Molecular FormulaC12H18ClNOS2
Molecular Weight291.87 g/mol
Exact Mass291.05
IUPAC Name(NE,S)-N-(4-chloro-1-thiophen-2-ylbutylidene)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)/N=C(\CCCCl)c1cccs1
InChIInChI=1S/C12H18ClNOS2/c1-12(2,3)17(15)14-10(6-4-8-13)11-7-5-9-16-11/h5,7,9H,4,6,8H2,1-3H3/b14-10+/t17-/m0/s1
InChIKeyRSVRRIXJNOCZIH-SHRNQRGKSA-N
XLogP4.02
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.87
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-1-thiophen-2-ylbutylidene)-2-methylpropane-2-sulfinamide
CID 75167332
(NE,S)-N-[4-chloro-1-(2-methoxy-3-pyridinyl)butylidene]-2-methylpropane-2-sulfinamide
CID 155117003
6,6-dimethyl-1-thiophen-2-ylheptane-1,5-dione
CID 15128597
2-chloro-2-ethyl-1-thiophen-2-ylbutan-1-one
CID 45081139
(6Z)-6-hydroxyimino-6-thiophen-2-ylhexan-3-one
CID 89007069
(NE,R)-N-[(3S)-3-hydroxy-4,4-dimethyl-1-phenylpentylidene]-2-methylpropane-2-sulfinamide
CID 135077221
(R)-2-methyl-N-[1-(1,3-thiazol-2-yl)ethylidene]propane-2-sulfinamide
CID 123835998
tert-butyl N-[(Z)-1-thiophen-2-ylpropylideneamino]carbamate
CID 8972522
(NE,R)-N-[1-(2-chloro-4-pyridinyl)propylidene]-2-methylpropane-2-sulfinamide
CID 170702357
3-[bis(2-chloroethyl)amino]-1-thiophen-2-ylpropan-1-one
CID 170859365
2-amino-3,3,3-trifluoro-2-methyl-1-thiophen-2-ylpropan-1-one
CID 116593132
N-[1-(2-fluorophenyl)pent-4-enylidene]-2-methylpropane-2-sulfinamide
CID 154038982

Frequently Asked Questions

What is the IUPAC name of (NE,S)-N-(4-chloro-1-thiophen-2-ylbutylidene)-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,S)-N-(4-chloro-1-thiophen-2-ylbutylidene)-2-methylpropane-2-sulfinamide (CID 46188501) is (NE,S)-N-(4-chloro-1-thiophen-2-ylbutylidene)-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,S)-N-(4-chloro-1-thiophen-2-ylbutylidene)-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,S)-N-(4-chloro-1-thiophen-2-ylbutylidene)-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)/N=C(\CCCCl)c1cccs1.
What is the InChIKey of (NE,S)-N-(4-chloro-1-thiophen-2-ylbutylidene)-2-methylpropane-2-sulfinamide?
The InChIKey is RSVRRIXJNOCZIH-SHRNQRGKSA-N. The full InChI is InChI=1S/C12H18ClNOS2/c1-12(2,3)17(15)14-10(6-4-8-13)11-7-5-9-16-11/h5,7,9H,4,6,8H2,1-3H3/b14-10+/t17-/m0/s1.
What are the key properties of (NE,S)-N-(4-chloro-1-thiophen-2-ylbutylidene)-2-methylpropane-2-sulfinamide?
(NE,S)-N-(4-chloro-1-thiophen-2-ylbutylidene)-2-methylpropane-2-sulfinamide has a molecular weight of 291.87 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,S)-N-(4-chloro-1-thiophen-2-ylbutylidene)-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 46188501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).