N-[2-(oxolan-3-yl)ethyl]-3-sulfanylbenzamide

C13H17NO2S — CID 114130501

IUPACN-[2-(oxolan-3-yl)ethyl]-3-sulfanylbenzamide
SMILESO=C(NCCC1CCOC1)c1cccc(S)c1
InChIInChI=1S/C13H17NO2S/c15-13(11-2-1-3-12(17)8-11)14-6-4-10-5-7-16-9-10/h1-3,8,10,17H,4-7,9H2,(H,14,15)
InChIKeyGTXLXHFMCWVQKK-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.13
Rot. Bonds4

About N-[2-(oxolan-3-yl)ethyl]-3-sulfanylbenzamide

N-[2-(oxolan-3-yl)ethyl]-3-sulfanylbenzamide (PubChem CID 114130501) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is N-[2-(oxolan-3-yl)ethyl]-3-sulfanylbenzamide.

Molecular Properties

Compound NameN-[2-(oxolan-3-yl)ethyl]-3-sulfanylbenzamide
PubChem CID114130501
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC NameN-[2-(oxolan-3-yl)ethyl]-3-sulfanylbenzamide
SMILESO=C(NCCC1CCOC1)c1cccc(S)c1
InChIInChI=1S/C13H17NO2S/c15-13(11-2-1-3-12(17)8-11)14-6-4-10-5-7-16-9-10/h1-3,8,10,17H,4-7,9H2,(H,14,15)
InChIKeyGTXLXHFMCWVQKK-UHFFFAOYSA-N
XLogP2.13
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[2-(oxolan-3-yl)ethyl]-5-sulfanylbenzamide
CID 114130503
3-[3-(dimethylamino)phenyl]-N-[2-[(3S)-oxolan-3-yl]ethyl]benzamide
CID 125174087
3-chloro-4-iodo-N-[2-(oxolan-3-yl)ethyl]benzamide
CID 113415088
N-[2-(oxolan-3-yl)ethyl]-2-(4-sulfanylphenyl)acetamide
CID 114130505
3-(methylamino)-N-[2-(oxan-4-yl)ethyl]benzamide
CID 115160939
4-(methylamino)-N-[2-(oxolan-3-yl)ethyl]benzamide
CID 114131493
N-(1,4-dioxan-2-ylmethyl)-3-sulfanylbenzamide
CID 107023717
3-bromo-4-methoxy-N-[2-(oxolan-3-yl)ethyl]benzamide
CID 113415100
N-[2-(oxolan-3-yl)ethyl]-3-[1-(2H-tetrazol-5-yl)pyrazol-4-yl]benzamide
CID 122567008
3-(2-ethyl-1,3-benzoxazol-5-yl)-N-[2-[(3R)-oxolan-3-yl]ethyl]benzamide
CID 126452642
3-(3-hydroxy-3-methylbutyl)-N-[2-[(3S)-oxan-3-yl]ethyl]benzamide
CID 95894673
1-ethyl-N-[2-[(3S)-oxolan-3-yl]ethyl]indole-5-carboxamide
CID 125442573

Frequently Asked Questions

What is the IUPAC name of N-[2-(oxolan-3-yl)ethyl]-3-sulfanylbenzamide?
The IUPAC name of N-[2-(oxolan-3-yl)ethyl]-3-sulfanylbenzamide (CID 114130501) is N-[2-(oxolan-3-yl)ethyl]-3-sulfanylbenzamide.
What is the SMILES notation for N-[2-(oxolan-3-yl)ethyl]-3-sulfanylbenzamide?
The canonical SMILES for N-[2-(oxolan-3-yl)ethyl]-3-sulfanylbenzamide is O=C(NCCC1CCOC1)c1cccc(S)c1.
What is the InChIKey of N-[2-(oxolan-3-yl)ethyl]-3-sulfanylbenzamide?
The InChIKey is GTXLXHFMCWVQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c15-13(11-2-1-3-12(17)8-11)14-6-4-10-5-7-16-9-10/h1-3,8,10,17H,4-7,9H2,(H,14,15).
What are the key properties of N-[2-(oxolan-3-yl)ethyl]-3-sulfanylbenzamide?
N-[2-(oxolan-3-yl)ethyl]-3-sulfanylbenzamide has a molecular weight of 251.35 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(oxolan-3-yl)ethyl]-3-sulfanylbenzamide is sourced from PubChem (CID 114130501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).