2-(4-cyanophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide

C14H18N2O2S — CID 111542889

IUPAC2-(4-cyanophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide
SMILESCN(CC(C)(C)O)C(=O)CSc1ccc(C#N)cc1
InChIInChI=1S/C14H18N2O2S/c1-14(2,18)10-16(3)13(17)9-19-12-6-4-11(8-15)5-7-12/h4-7,18H,9-10H2,1-3H3
InChIKeyBYPGCVYTOSTQTJ-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.88
Rot. Bonds5

About 2-(4-cyanophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide

2-(4-cyanophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide (PubChem CID 111542889) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 2-(4-cyanophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide.

Molecular Properties

Compound Name2-(4-cyanophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide
PubChem CID111542889
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name2-(4-cyanophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide
SMILESCN(CC(C)(C)O)C(=O)CSc1ccc(C#N)cc1
InChIInChI=1S/C14H18N2O2S/c1-14(2,18)10-16(3)13(17)9-19-12-6-4-11(8-15)5-7-12/h4-7,18H,9-10H2,1-3H3
InChIKeyBYPGCVYTOSTQTJ-UHFFFAOYSA-N
XLogP1.88
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-cyanophenyl)sulfanyl-N-[3-(4-fluorophenoxy)propyl]-N-methylacetamide
CID 60518308
methyl 2-(4-cyanophenyl)sulfanylacetate
CID 43409182
N-(cyanomethyl)-N-methyl-2-phenylsulfanylacetamide
CID 78915937
2-(4-tert-butylphenyl)sulfanyl-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide
CID 60518633
N-(2-cyanoethyl)-N-methyl-2-(4-nitrophenyl)sulfanylacetamide
CID 43385212
4-[2-(4-bromophenyl)sulfanylacetyl]benzonitrile
CID 2341546
4-[2-(4-fluorophenyl)sulfanylacetyl]benzonitrile
CID 43225044
N-[(4-cyanophenyl)methyl]-N-propan-2-yl-2-pyridin-4-ylsulfanylacetamide
CID 86931824
N-(2-cyanoethyl)-N-methyl-2-[4-(2-methylpropanoyl)phenyl]sulfanylacetamide
CID 82164926
N-[2-(dimethylamino)ethyl]-N-methyl-2-(4-methylphenyl)sulfanylacetamide
CID 142825753
N-(2-cyanoethyl)-2-(3,4-dimethylphenyl)sulfanyl-N-methylacetamide
CID 43213482
2-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 103990035

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide?
The IUPAC name of 2-(4-cyanophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide (CID 111542889) is 2-(4-cyanophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide.
What is the SMILES notation for 2-(4-cyanophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide?
The canonical SMILES for 2-(4-cyanophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide is CN(CC(C)(C)O)C(=O)CSc1ccc(C#N)cc1.
What is the InChIKey of 2-(4-cyanophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide?
The InChIKey is BYPGCVYTOSTQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-14(2,18)10-16(3)13(17)9-19-12-6-4-11(8-15)5-7-12/h4-7,18H,9-10H2,1-3H3.
What are the key properties of 2-(4-cyanophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide?
2-(4-cyanophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide has a molecular weight of 278.38 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenyl)sulfanyl-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide is sourced from PubChem (CID 111542889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).