N-[2-(4-hydroxyphenyl)ethyl]-4-methyldithiolane-4-carboxamide

C13H17NO2S2 — CID 45111583

IUPACN-[2-(4-hydroxyphenyl)ethyl]-4-methyldithiolane-4-carboxamide
SMILESCC1(C(=O)NCCc2ccc(O)cc2)CSSC1
InChIInChI=1S/C13H17NO2S2/c1-13(8-17-18-9-13)12(16)14-7-6-10-2-4-11(15)5-3-10/h2-5,15H,6-9H2,1H3,(H,14,16)
InChIKeyLLFIOKRHAGGCSB-UHFFFAOYSA-N
MW283.42 g/mol
LogP2.45
Rot. Bonds4

About N-[2-(4-hydroxyphenyl)ethyl]-4-methyldithiolane-4-carboxamide

N-[2-(4-hydroxyphenyl)ethyl]-4-methyldithiolane-4-carboxamide (PubChem CID 45111583) has the molecular formula C13H17NO2S2 and a molecular weight of 283.42 g/mol. Its IUPAC name is N-[2-(4-hydroxyphenyl)ethyl]-4-methyldithiolane-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-hydroxyphenyl)ethyl]-4-methyldithiolane-4-carboxamide
PubChem CID45111583
Molecular FormulaC13H17NO2S2
Molecular Weight283.42 g/mol
Exact Mass283.07
IUPAC NameN-[2-(4-hydroxyphenyl)ethyl]-4-methyldithiolane-4-carboxamide
SMILESCC1(C(=O)NCCc2ccc(O)cc2)CSSC1
InChIInChI=1S/C13H17NO2S2/c1-13(8-17-18-9-13)12(16)14-7-6-10-2-4-11(15)5-3-10/h2-5,15H,6-9H2,1H3,(H,14,16)
InChIKeyLLFIOKRHAGGCSB-UHFFFAOYSA-N
XLogP2.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-amino-N-[2-(4-propylphenyl)ethyl]cyclopropane-1-carboxamide
CID 115189931
N-[2-(4-hydroxyphenyl)ethyl]-2,3-dimethylbutanamide
CID 20759703
N-[2-(4-fluorophenyl)ethyl]-3-methyloxetane-3-carboxamide
CID 146022376
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-N,N'-bis[2-(4-hydroxyphenyl)ethyl]hexanediamide
CID 91262549
N-[2-(4-hydroxyphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 47292025
N-[2-(4-hydroxyphenyl)ethyl]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxamide
CID 132517785
4-methyl-N-(2-thiophen-3-ylethyl)piperidine-4-carboxamide
CID 63122358
N-butyl-N'-[2-(4-hydroxyphenyl)ethyl]oxamide
CID 108502974
1-amino-N-[2-(4-bromophenyl)ethyl]cyclopropane-1-carboxamide
CID 115189921
(E)-N-[2-(4-hydroxyphenyl)ethyl]-2-methylbut-2-enamide
CID 91710848
N-[2-(4-methoxyphenyl)ethyl]-1-methylcyclohexane-1-carboxamide
CID 171793117
4-methyl-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide
CID 55177553

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-4-methyldithiolane-4-carboxamide?
The IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-4-methyldithiolane-4-carboxamide (CID 45111583) is N-[2-(4-hydroxyphenyl)ethyl]-4-methyldithiolane-4-carboxamide.
What is the SMILES notation for N-[2-(4-hydroxyphenyl)ethyl]-4-methyldithiolane-4-carboxamide?
The canonical SMILES for N-[2-(4-hydroxyphenyl)ethyl]-4-methyldithiolane-4-carboxamide is CC1(C(=O)NCCc2ccc(O)cc2)CSSC1.
What is the InChIKey of N-[2-(4-hydroxyphenyl)ethyl]-4-methyldithiolane-4-carboxamide?
The InChIKey is LLFIOKRHAGGCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S2/c1-13(8-17-18-9-13)12(16)14-7-6-10-2-4-11(15)5-3-10/h2-5,15H,6-9H2,1H3,(H,14,16).
What are the key properties of N-[2-(4-hydroxyphenyl)ethyl]-4-methyldithiolane-4-carboxamide?
N-[2-(4-hydroxyphenyl)ethyl]-4-methyldithiolane-4-carboxamide has a molecular weight of 283.42 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxyphenyl)ethyl]-4-methyldithiolane-4-carboxamide is sourced from PubChem (CID 45111583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).